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

C45H52N8O8S2 — CID 123726837

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

3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 123726837) has the molecular formula C45H52N8O8S2 and a molecular weight of 897.09 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• PubChem CID: 123726837
• Molecular Formula: C45H52N8O8S2
• Molecular Weight: 897.09 g/mol
• Exact Mass: 896.33
• IUPAC Name: 3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• SMILES: CC(C)CC(=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)CC4CCCCC4)cs3)cc12
• InChI: InChI=1S/C24H28N4O4S.C21H24N4O4S/c25-10-4-7-16-17-12-15(8-9-18(17)26-21(16)23(31)32)22(30)28-24-27-19(13-33-24)20(29)11-14-5-2-1-3-6-14;1-11(2)8-17(26)16-10-30-21(24-16)25-19(27)12-5-6-15-14(9-12)13(4-3-7-22)18(23-15)20(28)29/h8-9,12-14,26H,1-7,10-11,25H2,(H,31,32)(H,27,28,30);5-6,9-11,23H,3-4,7-8,22H2,1-2H3,(H,28,29)(H,24,25,27)
• InChIKey: ITDGWQHWMADIAX-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 276.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	897.09
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	8
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-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 123726837) is 3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CC(C)CC(=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)CC4CCCCC4)cs3)cc12.

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

The InChIKey is ITDGWQHWMADIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S.C21H24N4O4S/c25-10-4-7-16-17-12-15(8-9-18(17)26-21(16)23(31)32)22(30)28-24-27-19(13-33-24)20(29)11-14-5-2-1-3-6-14;1-11(2)8-17(26)16-10-30-21(24-16)25-19(27)12-5-6-15-14(9-12)13(4-3-7-22)18(23-15)20(28)29/h8-9,12-14,26H,1-7,10-11,25H2,(H,31,32)(H,27,28,30);5-6,9-11,23H,3-4,7-8,22H2,1-2H3,(H,28,29)(H,24,25,27).

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

3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 897.09 g/mol, XLogP of 8.31, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-5-[[4-(2-cyclohexylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 123726837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).