prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C34H36ClN3O8 — CID 11136041

About prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 11136041) has the molecular formula C34H36ClN3O8 and a molecular weight of 650.13 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 11136041
• Molecular Formula: C34H36ClN3O8
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.22
• IUPAC Name: prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C(=O)N2CCC[C@H]2C1O
• InChI: InChI=1S/C34H36ClN3O8/c1-3-13-46-34(43)38-25-17-29(28(44-2)15-23(25)32(41)36-12-6-10-24(36)33(38)42)45-14-7-11-30(40)37-19-20(18-35)31-22-9-5-4-8-21(22)27(39)16-26(31)37/h3-5,8-9,15-17,20,24,33,39,42H,1,6-7,10-14,18-19H2,2H3/t20-,24+,33?/m1/s1
• InChIKey: CGPBZQWKUHSHBD-JROSGOPJSA-N
• XLogP: 5.15
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 11136041) is prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C(=O)N2CCC[C@H]2C1O.

What is the InChIKey of prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is CGPBZQWKUHSHBD-JROSGOPJSA-N. The full InChI is InChI=1S/C34H36ClN3O8/c1-3-13-46-34(43)38-25-17-29(28(44-2)15-23(25)32(41)36-12-6-10-24(36)33(38)42)45-14-7-11-30(40)37-19-20(18-35)31-22-9-5-4-8-21(22)27(39)16-26(31)37/h3-5,8-9,15-17,20,24,33,39,42H,1,6-7,10-14,18-19H2,2H3/t20-,24+,33?/m1/s1.

What are the key properties of prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 650.13 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 11136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).