1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide

C30H27Cl2N3O4 — CID 118265307

About 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide

1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide (PubChem CID 118265307) has the molecular formula C30H27Cl2N3O4 and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide
• PubChem CID: 118265307
• Molecular Formula: C30H27Cl2N3O4
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.14
• IUPAC Name: 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide
• SMILES: O=C(CCNC(=O)N1CC(CCl)c2c1cc(O)c1ccccc21)N1CC(CCl)c2c1cc(O)c1ccccc21
• InChI: InChI=1S/C30H27Cl2N3O4/c31-13-17-15-34(23-11-25(36)19-5-1-3-7-21(19)28(17)23)27(38)9-10-33-30(39)35-16-18(14-32)29-22-8-4-2-6-20(22)26(37)12-24(29)35/h1-8,11-12,17-18,36-37H,9-10,13-16H2,(H,33,39)
• InChIKey: OATJEYZVIQIDLU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
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 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide?

The IUPAC name of 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide (CID 118265307) is 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide.

What is the SMILES notation for 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide?

The canonical SMILES for 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide is O=C(CCNC(=O)N1CC(CCl)c2c1cc(O)c1ccccc21)N1CC(CCl)c2c1cc(O)c1ccccc21.

What is the InChIKey of 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide?

The InChIKey is OATJEYZVIQIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O4/c31-13-17-15-34(23-11-25(36)19-5-1-3-7-21(19)28(17)23)27(38)9-10-33-30(39)35-16-18(14-32)29-22-8-4-2-6-20(22)26(37)12-24(29)35/h1-8,11-12,17-18,36-37H,9-10,13-16H2,(H,33,39).

What are the key properties of 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide?

1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide has a molecular weight of 564.47 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide is sourced from PubChem (CID 118265307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).