3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C35H33F3N4O4S — CID 58710340

IUPAC3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CC(=O)N3CCOCC3)ccc2n1
InChIInChI=1S/C35H33F3N4O4S/c1-20-32(47-34(39-20)35(36,37)38)27-12-8-22-17-23(9-11-26(22)40-27)31-30(21-5-3-2-4-6-21)25-10-7-24(33(44)45)18-28(25)42(31)19-29(43)41-13-15-46-16-14-41/h7-12,17-18,21H,2-6,13-16,19H2,1H3,(H,44,45)
InChIKeySUKQOWWWMYORNV-UHFFFAOYSA-N
MW662.73 g/mol
LogP7.91
Rot. Bonds6

About 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 58710340) has the molecular formula C35H33F3N4O4S and a molecular weight of 662.73 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID58710340
Molecular FormulaC35H33F3N4O4S
Molecular Weight662.73 g/mol
Exact Mass662.22
IUPAC Name3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CC(=O)N3CCOCC3)ccc2n1
InChIInChI=1S/C35H33F3N4O4S/c1-20-32(47-34(39-20)35(36,37)38)27-12-8-22-17-23(9-11-26(22)40-27)31-30(21-5-3-2-4-6-21)25-10-7-24(33(44)45)18-28(25)42(31)19-29(43)41-13-15-46-16-14-41/h7-12,17-18,21H,2-6,13-16,19H2,1H3,(H,44,45)
InChIKeySUKQOWWWMYORNV-UHFFFAOYSA-N
XLogP7.91
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 58710340) is 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is Cc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3CC(=O)N3CCOCC3)ccc2n1.
What is the InChIKey of 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is SUKQOWWWMYORNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O4S/c1-20-32(47-34(39-20)35(36,37)38)27-12-8-22-17-23(9-11-26(22)40-27)31-30(21-5-3-2-4-6-21)25-10-7-24(33(44)45)18-28(25)42(31)19-29(43)41-13-15-46-16-14-41/h7-12,17-18,21H,2-6,13-16,19H2,1H3,(H,44,45).
What are the key properties of 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 662.73 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 58710340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).