N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide

C34H39Cl2N11O5 — CID 87952686

About N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide

N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide (PubChem CID 87952686) has the molecular formula C34H39Cl2N11O5 and a molecular weight of 752.66 g/mol. Its IUPAC name is N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide
• PubChem CID: 87952686
• Molecular Formula: C34H39Cl2N11O5
• Molecular Weight: 752.66 g/mol
• Exact Mass: 751.25
• IUPAC Name: N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(N)=NO
• InChI: InChI=1S/C34H39Cl2N11O5/c1-44-18-22(14-27(44)32(49)38-9-6-30(37)43-52)40-34(51)29-16-23(19-46(29)3)41-33(50)28-15-21(17-45(28)2)39-31(48)26-13-20-12-24(4-5-25(20)42-26)47(10-7-35)11-8-36/h4-5,12-19,42,52H,6-11H2,1-3H3,(H2,37,43)(H,38,49)(H,39,48)(H,40,51)(H,41,50)
• InChIKey: DQHBXDCBKDGXHV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 208.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.66
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide (CID 87952686) is N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(N)=NO.

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

The InChIKey is DQHBXDCBKDGXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N11O5/c1-44-18-22(14-27(44)32(49)38-9-6-30(37)43-52)40-34(51)29-16-23(19-46(29)3)41-33(50)28-15-21(17-45(28)2)39-31(48)26-13-20-12-24(4-5-25(20)42-26)47(10-7-35)11-8-36/h4-5,12-19,42,52H,6-11H2,1-3H3,(H2,37,43)(H,38,49)(H,39,48)(H,40,51)(H,41,50).

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

N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide has a molecular weight of 752.66 g/mol, XLogP of 4.09, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 87952686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).