6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide

C37H37Cl2N7O3 — CID 139676460

About 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide

6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide (PubChem CID 139676460) has the molecular formula C37H37Cl2N7O3 and a molecular weight of 698.66 g/mol. Its IUPAC name is 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 139676460
• Molecular Formula: C37H37Cl2N7O3
• Molecular Weight: 698.66 g/mol
• Exact Mass: 697.23
• IUPAC Name: 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc3ccc(NC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)cc3[nH]2)cc1C(=O)Nc1ccc2cc[nH]c2c1
• InChI: InChI=1S/C37H37Cl2N7O3/c1-45-23-29(22-34(45)37(49)42-28-9-7-25-13-16-40-31(25)20-28)43-36(48)33-19-26-8-10-27(21-32(26)44-33)41-35(47)4-2-3-24-5-11-30(12-6-24)46(17-14-38)18-15-39/h5-13,16,19-23,40,44H,2-4,14-15,17-18H2,1H3,(H,41,47)(H,42,49)(H,43,48)
• InChIKey: NOIUFBXCJKOEMB-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 127.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.66
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide?

The IUPAC name of 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide (CID 139676460) is 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide is Cn1cc(NC(=O)c2cc3ccc(NC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)cc3[nH]2)cc1C(=O)Nc1ccc2cc[nH]c2c1.

What is the InChIKey of 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide?

The InChIKey is NOIUFBXCJKOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl2N7O3/c1-45-23-29(22-34(45)37(49)42-28-9-7-25-13-16-40-31(25)20-28)43-36(48)33-19-26-8-10-27(21-32(26)44-33)41-35(47)4-2-3-24-5-11-30(12-6-24)46(17-14-38)18-15-39/h5-13,16,19-23,40,44H,2-4,14-15,17-18H2,1H3,(H,41,47)(H,42,49)(H,43,48).

What are the key properties of 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide?

6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide has a molecular weight of 698.66 g/mol, XLogP of 7.74, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 139676460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).