3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C24H31N7O4S — CID 87231805

About 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231805) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• PubChem CID: 87231805
• Molecular Formula: C24H31N7O4S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.22
• IUPAC Name: 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• SMILES: CCN(C(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)N1CCN(C)CC1
• InChI: InChI=1S/C24H31N7O4S/c1-3-31(30-11-9-29(2)10-12-30)22(33)19-14-36-24(27-19)28-21(32)15-6-7-18-17(13-15)16(5-4-8-25)20(26-18)23(34)35/h6-7,13-14,26H,3-5,8-12,25H2,1-2H3,(H,34,35)(H,27,28,32)
• InChIKey: VNFXMUBXOPYOCL-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 147.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231805) is 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CCN(C(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)N1CCN(C)CC1.

What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The InChIKey is VNFXMUBXOPYOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-3-31(30-11-9-29(2)10-12-30)22(33)19-14-36-24(27-19)28-21(32)15-6-7-18-17(13-15)16(5-4-8-25)20(26-18)23(34)35/h6-7,13-14,26H,3-5,8-12,25H2,1-2H3,(H,34,35)(H,27,28,32).

What are the key properties of 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 513.62 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).