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

C23H19F2N5O4S — CID 87231592

IUPAC3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Nc4ccc(F)cc4F)cs3)cc12
InChIInChI=1S/C23H19F2N5O4S/c24-12-4-6-17(15(25)9-12)28-21(32)18-10-35-23(29-18)30-20(31)11-3-5-16-14(8-11)13(2-1-7-26)19(27-16)22(33)34/h3-6,8-10,27H,1-2,7,26H2,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyUVYOZTCRTGTDNQ-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.00
Rot. Bonds8

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

3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231592) has the molecular formula C23H19F2N5O4S and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID87231592
Molecular FormulaC23H19F2N5O4S
Molecular Weight499.50 g/mol
Exact Mass499.11
IUPAC Name3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Nc4ccc(F)cc4F)cs3)cc12
InChIInChI=1S/C23H19F2N5O4S/c24-12-4-6-17(15(25)9-12)28-21(32)18-10-35-23(29-18)30-20(31)11-3-5-16-14(8-11)13(2-1-7-26)19(27-16)22(33)34/h3-6,8-10,27H,1-2,7,26H2,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyUVYOZTCRTGTDNQ-UHFFFAOYSA-N
XLogP4.00
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-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-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231592) is 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Nc4ccc(F)cc4F)cs3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is UVYOZTCRTGTDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4S/c24-12-4-6-17(15(25)9-12)28-21(32)18-10-35-23(29-18)30-20(31)11-3-5-16-14(8-11)13(2-1-7-26)19(27-16)22(33)34/h3-6,8-10,27H,1-2,7,26H2,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 499.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).