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

C34H25Cl2IN2O4 — CID 140936944

About [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(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]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 140936944) has the molecular formula C34H25Cl2IN2O4 and a molecular weight of 723.39 g/mol. Its IUPAC name is [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(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]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
• PubChem CID: 140936944
• Molecular Formula: C34H25Cl2IN2O4
• Molecular Weight: 723.39 g/mol
• Exact Mass: 722.02
• IUPAC Name: [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
• SMILES: O=C(c1cc(I)cc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)c1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
• InChI: InChI=1S/C34H25Cl2IN2O4/c35-14-20-16-38(27-12-29(40)23-5-1-3-7-25(23)31(20)27)33(42)18-9-19(11-22(37)10-18)34(43)39-17-21(15-36)32-26-8-4-2-6-24(26)30(41)13-28(32)39/h1-13,20-21,40-41H,14-17H2/t20-,21-/m1/s1
• InChIKey: RVLVRQRVMHKMFF-NHCUHLMSSA-N
• XLogP: 7.97
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.39
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-5-iodophenyl]-[(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]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 140936944) is [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(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]-5-iodophenyl]-[(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]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is O=C(c1cc(I)cc(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]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?

The InChIKey is RVLVRQRVMHKMFF-NHCUHLMSSA-N. The full InChI is InChI=1S/C34H25Cl2IN2O4/c35-14-20-16-38(27-12-29(40)23-5-1-3-7-25(23)31(20)27)33(42)18-9-19(11-22(37)10-18)34(43)39-17-21(15-36)32-26-8-4-2-6-24(26)30(41)13-28(32)39/h1-13,20-21,40-41H,14-17H2/t20-,21-/m1/s1.

What are the key properties of [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(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]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone has a molecular weight of 723.39 g/mol, XLogP of 7.97, 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]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is sourced from PubChem (CID 140936944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).