[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone

C33H23Cl2N3O4 — CID 144891822

About [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone (PubChem CID 144891822) has the molecular formula C33H23Cl2N3O4 and a molecular weight of 596.47 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone
• PubChem CID: 144891822
• Molecular Formula: C33H23Cl2N3O4
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.11
• IUPAC Name: [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone
• SMILES: O=C(c1cccc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)n1)N1C/C(=C/Cl)c2c1cc(O)c1ccccc21
• InChI: InChI=1S/C33H23Cl2N3O4/c34-14-18-16-37(26-12-28(39)20-6-1-3-8-22(20)30(18)26)32(41)24-10-5-11-25(36-24)33(42)38-17-19(15-35)31-23-9-4-2-7-21(23)29(40)13-27(31)38/h1-14,19,39-40H,15-17H2/b18-14-/t19-/m1/s1
• InChIKey: JNDUQZNRGBQQBR-GDLUXTLDSA-N
• XLogP: 7.02
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	7.02
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 [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone?

The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone (CID 144891822) is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone.

What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone?

The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone is O=C(c1cccc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)n1)N1C/C(=C/Cl)c2c1cc(O)c1ccccc21.

What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone?

The InChIKey is JNDUQZNRGBQQBR-GDLUXTLDSA-N. The full InChI is InChI=1S/C33H23Cl2N3O4/c34-14-18-16-37(26-12-28(39)20-6-1-3-8-22(20)30(18)26)32(41)24-10-5-11-25(36-24)33(42)38-17-19(15-35)31-23-9-4-2-7-21(23)29(40)13-27(31)38/h1-14,19,39-40H,15-17H2/b18-14-/t19-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone?

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone has a molecular weight of 596.47 g/mol, XLogP of 7.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone is sourced from PubChem (CID 144891822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).