[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone

C34H26Cl2N2O4 — CID 118261483

About [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone

[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 118261483) has the molecular formula C34H26Cl2N2O4 and a molecular weight of 597.50 g/mol. Its IUPAC name is [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone.

Molecular Properties

• Compound Name: [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
• PubChem CID: 118261483
• Molecular Formula: C34H26Cl2N2O4
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.13
• IUPAC Name: [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
• SMILES: O=C(c1cccc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)c1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
• InChI: InChI=1S/C34H26Cl2N2O4/c35-15-21-17-37(27-13-29(39)23-8-1-3-10-25(23)31(21)27)33(41)19-6-5-7-20(12-19)34(42)38-18-22(16-36)32-26-11-4-2-9-24(26)30(40)14-28(32)38/h1-14,21-22,39-40H,15-18H2/t21-,22-/m1/s1
• InChIKey: WIUJKMCKHJJVOO-FGZHOGPDSA-N
• XLogP: 7.37
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?

The IUPAC name of [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 118261483) is [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone.

What is the SMILES notation for [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?

The canonical SMILES for [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is O=C(c1cccc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)c1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.

What is the InChIKey of [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?

The InChIKey is WIUJKMCKHJJVOO-FGZHOGPDSA-N. The full InChI is InChI=1S/C34H26Cl2N2O4/c35-15-21-17-37(27-13-29(39)23-8-1-3-10-25(23)31(21)27)33(41)19-6-5-7-20(12-19)34(42)38-18-22(16-36)32-26-11-4-2-9-24(26)30(40)14-28(32)38/h1-14,21-22,39-40H,15-18H2/t21-,22-/m1/s1.

What are the key properties of [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?

[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone has a molecular weight of 597.50 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is sourced from PubChem (CID 118261483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).