3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C46H45N9O8S2 — CID 123797449

About 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 123797449) has the molecular formula C46H45N9O8S2 and a molecular weight of 916.05 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• PubChem CID: 123797449
• Molecular Formula: C46H45N9O8S2
• Molecular Weight: 916.05 g/mol
• Exact Mass: 915.28
• IUPAC Name: 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• SMILES: CCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Cc4cccc5[nH]ccc45)cs3)cc12
• InChI: InChI=1S/C26H23N5O4S.C20H22N4O4S/c27-9-2-4-17-18-11-15(6-7-20(18)29-23(17)25(34)35)24(33)31-26-30-21(13-36-26)22(32)12-14-3-1-5-19-16(14)8-10-28-19;1-2-4-16(25)15-10-29-20(23-15)24-18(26)11-6-7-14-13(9-11)12(5-3-8-21)17(22-14)19(27)28/h1,3,5-8,10-11,13,28-29H,2,4,9,12,27H2,(H,34,35)(H,30,31,33);6-7,9-10,22H,2-5,8,21H2,1H3,(H,27,28)(H,23,24,26)
• InChIKey: ZJSRYVKIFIFTND-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 292.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	916.05
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 123797449) is 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Cc4cccc5[nH]ccc45)cs3)cc12.

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

The InChIKey is ZJSRYVKIFIFTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S.C20H22N4O4S/c27-9-2-4-17-18-11-15(6-7-20(18)29-23(17)25(34)35)24(33)31-26-30-21(13-36-26)22(32)12-14-3-1-5-19-16(14)8-10-28-19;1-2-4-16(25)15-10-29-20(23-15)24-18(26)11-6-7-14-13(9-11)12(5-3-8-21)17(22-14)19(27)28/h1,3,5-8,10-11,13,28-29H,2,4,9,12,27H2,(H,34,35)(H,30,31,33);6-7,9-10,22H,2-5,8,21H2,1H3,(H,27,28)(H,23,24,26).

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

3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 916.05 g/mol, XLogP of 7.82, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-5-[(4-butanoyl-1,3-thiazol-2-yl)carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-[2-(1H-indol-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 123797449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).