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

C32H26ClN3O4 — CID 138457646

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

[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone (PubChem CID 138457646) has the molecular formula C32H26ClN3O4 and a molecular weight of 552.03 g/mol. Its IUPAC name is [5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone.

Molecular Properties

• Compound Name: [5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
• PubChem CID: 138457646
• Molecular Formula: C32H26ClN3O4
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.16
• IUPAC Name: [5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
• SMILES: Cn1c(C(=O)N2CCc3c2cc(O)c2ccccc32)ccc1C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
• InChI: InChI=1S/C32H26ClN3O4/c1-34-24(31(39)35-13-12-20-19-6-2-3-7-21(19)28(37)14-26(20)35)10-11-25(34)32(40)36-17-18(16-33)30-23-9-5-4-8-22(23)29(38)15-27(30)36/h2-11,14-15,18,37-38H,12-13,16-17H2,1H3/t18-/m1/s1
• InChIKey: DLZLIXQANDUMTF-GOSISDBHSA-N
• XLogP: 5.93
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone (CID 138457646) is [5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone.

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

The canonical SMILES for [5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone is Cn1c(C(=O)N2CCc3c2cc(O)c2ccccc32)ccc1C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.

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

The InChIKey is DLZLIXQANDUMTF-GOSISDBHSA-N. The full InChI is InChI=1S/C32H26ClN3O4/c1-34-24(31(39)35-13-12-20-19-6-2-3-7-21(19)28(37)14-26(20)35)10-11-25(34)32(40)36-17-18(16-33)30-23-9-5-4-8-22(23)29(38)15-27(30)36/h2-11,14-15,18,37-38H,12-13,16-17H2,1H3/t18-/m1/s1.

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

[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone has a molecular weight of 552.03 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone is sourced from PubChem (CID 138457646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).