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

C23H22N6O4S — CID 87231525

IUPAC3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCc4ccncc4)cs3)cc12
InChIInChI=1S/C23H22N6O4S/c24-7-1-2-15-16-10-14(3-4-17(16)27-19(15)22(32)33)20(30)29-23-28-18(12-34-23)21(31)26-11-13-5-8-25-9-6-13/h3-6,8-10,12,27H,1-2,7,11,24H2,(H,26,31)(H,32,33)(H,28,29,30)
InChIKeyITJNBAKOIMZMFB-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.79
Rot. Bonds9

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

3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231525) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID87231525
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCc4ccncc4)cs3)cc12
InChIInChI=1S/C23H22N6O4S/c24-7-1-2-15-16-10-14(3-4-17(16)27-19(15)22(32)33)20(30)29-23-28-18(12-34-23)21(31)26-11-13-5-8-25-9-6-13/h3-6,8-10,12,27H,1-2,7,11,24H2,(H,26,31)(H,32,33)(H,28,29,30)
InChIKeyITJNBAKOIMZMFB-UHFFFAOYSA-N
XLogP2.79
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231525) is 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)NCc4ccncc4)cs3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is ITJNBAKOIMZMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c24-7-1-2-15-16-10-14(3-4-17(16)27-19(15)22(32)33)20(30)29-23-28-18(12-34-23)21(31)26-11-13-5-8-25-9-6-13/h3-6,8-10,12,27H,1-2,7,11,24H2,(H,26,31)(H,32,33)(H,28,29,30).
What are the key properties of 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 478.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-(pyridin-4-ylmethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).