• 
  [Synonyms]
  NSC702015
  NCI60_036560
  1H-Indole-2-carboxylic acid, 2,3,5,11a-tetrahydro-7-methoxy-5-oxo- 1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl ester, (11aS)-
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	389.40396 [g/mol]
  Molecular Formula	C22H19N3O4
  XLogP	2.9
  H-Bond Donor	1
  H-Bond Acceptor	6
  Rotatable Bond Count	4
  Tautomer Count	6
  Exact Mass	389.137556
  MonoIsotopic Mass	389.137556
  Topological Polar Surface Area	84
  Heavy Atom Count	29
  Formal Charge	0
  Complexity	683
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	1
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: [(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,
  4]benzodiazepin-3-yl] 1H-indole-2-carboxylate
  Canonical SMILES: COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OC(=O)C4=CC5=CC=CC=C5N4
  Isomeric SMILES: COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3C=N2)OC(=O)C4=CC5=CC=CC=C5N4
  InChI: InChI=1/C22H19N3O4/c1-28-19-10-15-17(23-12-14-6-4-8-25(14)21(15)26)11-20
  (19)29-22(27)18-9-13-5-2-3-7-16(13)24-18/h2-3,5,7,9-12,14,24H,4,6,8H2,
  1H3/t14-/m0/s1