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

C21H24N6O5S — CID 87231852

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

5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid (PubChem CID 87231852) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 87231852
• Molecular Formula: C21H24N6O5S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.15
• IUPAC Name: 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
• SMILES: CCc1sc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)nc1C(=O)NCC(N)=O
• InChI: InChI=1S/C21H24N6O5S/c1-2-14-17(19(30)24-9-15(23)28)26-21(33-14)27-18(29)10-5-6-13-12(8-10)11(4-3-7-22)16(25-13)20(31)32/h5-6,8,25H,2-4,7,9,22H2,1H3,(H2,23,28)(H,24,30)(H,31,32)(H,26,27,29)
• InChIKey: AHNPLDLJRWRTIZ-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 193.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid (CID 87231852) is 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid is CCc1sc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)nc1C(=O)NCC(N)=O.

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

The InChIKey is AHNPLDLJRWRTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-2-14-17(19(30)24-9-15(23)28)26-21(33-14)27-18(29)10-5-6-13-12(8-10)11(4-3-7-22)16(25-13)20(31)32/h5-6,8,25H,2-4,7,9,22H2,1H3,(H2,23,28)(H,24,30)(H,31,32)(H,26,27,29).

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

5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid has a molecular weight of 472.53 g/mol, XLogP of 1.24, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-ethyl-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).