2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone

C34H32ClN3O6 — CID 58408607

About 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone

2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone (PubChem CID 58408607) has the molecular formula C34H32ClN3O6 and a molecular weight of 614.10 g/mol. Its IUPAC name is 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
• PubChem CID: 58408607
• Molecular Formula: C34H32ClN3O6
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.20
• IUPAC Name: 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
• SMILES: Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1
• InChI: InChI=1S/C34H32ClN3O6/c1-20-3-2-4-26-30(41)16-28-32(31(20)26)24(17-35)19-38(28)34(42)27-15-23-13-21(18-36-33(23)37-27)14-29(40)22-5-7-25(8-6-22)44-12-11-43-10-9-39/h2-8,13,15-16,18,24,39,41H,9-12,14,17,19H2,1H3,(H,36,37)/t24-/m1/s1
• InChIKey: JGKQSZSEQCLTEF-XMMPIXPASA-N
• XLogP: 5.53
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?

The IUPAC name of 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone (CID 58408607) is 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone.

What is the SMILES notation for 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?

The canonical SMILES for 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3ccc(OCCOCCO)cc3)cnc2[nH]1.

What is the InChIKey of 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?

The InChIKey is JGKQSZSEQCLTEF-XMMPIXPASA-N. The full InChI is InChI=1S/C34H32ClN3O6/c1-20-3-2-4-26-30(41)16-28-32(31(20)26)24(17-35)19-38(28)34(42)27-15-23-13-21(18-36-33(23)37-27)14-29(40)22-5-7-25(8-6-22)44-12-11-43-10-9-39/h2-8,13,15-16,18,24,39,41H,9-12,14,17,19H2,1H3,(H,36,37)/t24-/m1/s1.

What are the key properties of 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?

2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone has a molecular weight of 614.10 g/mol, XLogP of 5.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 58408607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).