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

C34H26ClIN2O4 — CID 129102143

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

[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 129102143) has the molecular formula C34H26ClIN2O4 and a molecular weight of 688.95 g/mol. Its IUPAC name is [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-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)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone
• PubChem CID: 129102143
• Molecular Formula: C34H26ClIN2O4
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.06
• IUPAC Name: [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)c2cc(I)cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c2)c2cc(O)c3ccccc3c21
• InChI: InChI=1S/C34H26ClIN2O4/c1-18-16-37(27-13-29(39)23-6-2-4-8-25(23)31(18)27)33(41)19-10-20(12-22(36)11-19)34(42)38-17-21(15-35)32-26-9-5-3-7-24(26)30(40)14-28(32)38/h2-14,18,21,39-40H,15-17H2,1H3/t18-,21-/m1/s1
• InChIKey: ACCIKNZFWBXOFD-WIYYLYMNSA-N
• XLogP: 7.76
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	7.76
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)-5-hydroxy-1-methyl-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)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 129102143) is [3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-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)-5-hydroxy-1-methyl-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)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone is C[C@@H]1CN(C(=O)c2cc(I)cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)c2)c2cc(O)c3ccccc3c21.

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

The InChIKey is ACCIKNZFWBXOFD-WIYYLYMNSA-N. The full InChI is InChI=1S/C34H26ClIN2O4/c1-18-16-37(27-13-29(39)23-6-2-4-8-25(23)31(18)27)33(41)19-10-20(12-22(36)11-19)34(42)38-17-21(15-35)32-26-9-5-3-7-24(26)30(40)14-28(32)38/h2-14,18,21,39-40H,15-17H2,1H3/t18-,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)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone?

[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone has a molecular weight of 688.95 g/mol, XLogP of 7.76, 3 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)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone is sourced from PubChem (CID 129102143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).