N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide

C24H29IN6O3 — CID 100931012

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide (PubChem CID 100931012) has the molecular formula C24H29IN6O3 and a molecular weight of 576.44 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 100931012
• Molecular Formula: C24H29IN6O3
• Molecular Weight: 576.44 g/mol
• Exact Mass: 576.13
• IUPAC Name: N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cccc(I)c3)cn2C)cn1C
• InChI: InChI=1S/C24H29IN6O3/c1-29(2)10-6-9-26-23(33)20-12-19(15-30(20)3)28-24(34)21-13-18(14-31(21)4)27-22(32)16-7-5-8-17(25)11-16/h5,7-8,11-15H,6,9-10H2,1-4H3,(H,26,33)(H,27,32)(H,28,34)
• InChIKey: VHJHSCQIQCYWIS-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 100.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide (CID 100931012) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cccc(I)c3)cn2C)cn1C.

What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is VHJHSCQIQCYWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN6O3/c1-29(2)10-6-9-26-23(33)20-12-19(15-30(20)3)28-24(34)21-13-18(14-31(21)4)27-22(32)16-7-5-8-17(25)11-16/h5,7-8,11-15H,6,9-10H2,1-4H3,(H,26,33)(H,27,32)(H,28,34).

What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide?

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 576.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 100931012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).