1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid

C26H19F3N4O4S — CID 54162507

IUPAC1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid
SMILESNc1nc(C(=O)c2c(CCCn3c(C(=O)O)cc4ccccc43)[nH]c3c(C(F)(F)F)cccc3c2=O)cs1
InChIInChI=1S/C26H19F3N4O4S/c27-26(28,29)15-7-3-6-14-21(15)31-16(20(22(14)34)23(35)17-12-38-25(30)32-17)8-4-10-33-18-9-2-1-5-13(18)11-19(33)24(36)37/h1-3,5-7,9,11-12H,4,8,10H2,(H2,30,32)(H,31,34)(H,36,37)
InChIKeyOPKOKKWYBIDZPS-UHFFFAOYSA-N
MW540.52 g/mol
LogP5.10
Rot. Bonds7

About 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid

1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid (PubChem CID 54162507) has the molecular formula C26H19F3N4O4S and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid
PubChem CID54162507
Molecular FormulaC26H19F3N4O4S
Molecular Weight540.52 g/mol
Exact Mass540.11
IUPAC Name1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid
SMILESNc1nc(C(=O)c2c(CCCn3c(C(=O)O)cc4ccccc43)[nH]c3c(C(F)(F)F)cccc3c2=O)cs1
InChIInChI=1S/C26H19F3N4O4S/c27-26(28,29)15-7-3-6-14-21(15)31-16(20(22(14)34)23(35)17-12-38-25(30)32-17)8-4-10-33-18-9-2-1-5-13(18)11-19(33)24(36)37/h1-3,5-7,9,11-12H,4,8,10H2,(H2,30,32)(H,31,34)(H,36,37)
InChIKeyOPKOKKWYBIDZPS-UHFFFAOYSA-N
XLogP5.10
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid?
The IUPAC name of 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) is 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid is Nc1nc(C(=O)c2c(CCCn3c(C(=O)O)cc4ccccc43)[nH]c3c(C(F)(F)F)cccc3c2=O)cs1.
What is the InChIKey of 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid?
The InChIKey is OPKOKKWYBIDZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O4S/c27-26(28,29)15-7-3-6-14-21(15)31-16(20(22(14)34)23(35)17-12-38-25(30)32-17)8-4-10-33-18-9-2-1-5-13(18)11-19(33)24(36)37/h1-3,5-7,9,11-12H,4,8,10H2,(H2,30,32)(H,31,34)(H,36,37).
What are the key properties of 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid?
1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid has a molecular weight of 540.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-amino-1,3-thiazole-4-carbonyl)-4-oxo-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl]indole-2-carboxylic acid is sourced from PubChem (CID 54162507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).