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

C24H20F2N4O4S — CID 58172046

IUPAC3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Cc4ccc(F)cc4F)cs3)cc12
InChIInChI=1S/C24H20F2N4O4S/c25-14-5-3-12(17(26)10-14)9-20(31)19-11-35-24(29-19)30-22(32)13-4-6-18-16(8-13)15(2-1-7-27)21(28-18)23(33)34/h3-6,8,10-11,28H,1-2,7,9,27H2,(H,33,34)(H,29,30,32)
InChIKeyFEZRNWASLAPJRS-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.17
Rot. Bonds9

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

3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 58172046) has the molecular formula C24H20F2N4O4S and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID58172046
Molecular FormulaC24H20F2N4O4S
Molecular Weight498.51 g/mol
Exact Mass498.12
IUPAC Name3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Cc4ccc(F)cc4F)cs3)cc12
InChIInChI=1S/C24H20F2N4O4S/c25-14-5-3-12(17(26)10-14)9-20(31)19-11-35-24(29-19)30-22(32)13-4-6-18-16(8-13)15(2-1-7-27)21(28-18)23(33)34/h3-6,8,10-11,28H,1-2,7,9,27H2,(H,33,34)(H,29,30,32)
InChIKeyFEZRNWASLAPJRS-UHFFFAOYSA-N
XLogP4.17
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid
CID 162663444
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350280
1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid
CID 54162507
3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172027
5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid
CID 70230031
5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid
CID 70230204
3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231592
3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231594
4-[[2-[2-[[2-(6-Acetyl-5-fluoro-1-methylindol-3-yl)-3-cyclopentylpropanoyl]amino]-1,3-thiazol-4-yl]acetyl]amino]benzoic acid
CID 140206185
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-inden-4-yl]-1H-pyrrole-2-carboxylic acid
CID 162089886
2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127540
7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 171062475

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 58172046) is 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)Cc4ccc(F)cc4F)cs3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is FEZRNWASLAPJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4S/c25-14-5-3-12(17(26)10-14)9-20(31)19-11-35-24(29-19)30-22(32)13-4-6-18-16(8-13)15(2-1-7-27)21(28-18)23(33)34/h3-6,8,10-11,28H,1-2,7,9,27H2,(H,33,34)(H,29,30,32).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 498.51 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58172046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).