N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide

C35H41Cl2N11O4 — CID 10723970

About N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide (PubChem CID 10723970) has the molecular formula C35H41Cl2N11O4 and a molecular weight of 750.69 g/mol. Its IUPAC name is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide
• PubChem CID: 10723970
• Molecular Formula: C35H41Cl2N11O4
• Molecular Weight: 750.69 g/mol
• Exact Mass: 749.27
• IUPAC Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5n4C)cn3C)cn2C)n1C
• InChI: InChI=1S/C35H41Cl2N11O4/c1-44-20-23(42-35(52)29-16-21-15-24(5-6-25(21)46(29)3)48(13-10-36)14-11-37)17-27(44)33(50)41-22-18-28(45(2)19-22)34(51)43-31-8-7-26(47(31)4)32(49)40-12-9-30(38)39/h5-8,15-20H,9-14H2,1-4H3,(H3,38,39)(H,40,49)(H,41,50)(H,42,52)(H,43,51)
• InChIKey: YFJANIOQZGNDCH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 189.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide?

The IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide (CID 10723970) is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5n4C)cn3C)cn2C)n1C.

What is the InChIKey of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide?

The InChIKey is YFJANIOQZGNDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N11O4/c1-44-20-23(42-35(52)29-16-21-15-24(5-6-25(21)46(29)3)48(13-10-36)14-11-37)17-27(44)33(50)41-22-18-28(45(2)19-22)34(51)43-31-8-7-26(47(31)4)32(49)40-12-9-30(38)39/h5-8,15-20H,9-14H2,1-4H3,(H3,38,39)(H,40,49)(H,41,50)(H,42,52)(H,43,51).

What are the key properties of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide?

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide has a molecular weight of 750.69 g/mol, XLogP of 4.29, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide is sourced from PubChem (CID 10723970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).