2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid

C33H33N3O4S — CID 58710245

IUPAC2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)n(CC(=O)O)c2c1C
InChIInChI=1S/C33H33N3O4S/c1-18-24(33(39)40-4)12-13-25-29(21-8-6-5-7-9-21)31(36(30(18)25)17-28(37)38)23-11-14-26-22(16-23)10-15-27(35-26)32-19(2)34-20(3)41-32/h10-16,21H,5-9,17H2,1-4H3,(H,37,38)
InChIKeyPANMPBMFQQRJEO-UHFFFAOYSA-N
MW567.71 g/mol
LogP7.82
Rot. Bonds6

About 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid

2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid (PubChem CID 58710245) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid
PubChem CID58710245
Molecular FormulaC33H33N3O4S
Molecular Weight567.71 g/mol
Exact Mass567.22
IUPAC Name2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)n(CC(=O)O)c2c1C
InChIInChI=1S/C33H33N3O4S/c1-18-24(33(39)40-4)12-13-25-29(21-8-6-5-7-9-21)31(36(30(18)25)17-28(37)38)23-11-14-26-22(16-23)10-15-27(35-26)32-19(2)34-20(3)41-32/h10-16,21H,5-9,17H2,1-4H3,(H,37,38)
InChIKeyPANMPBMFQQRJEO-UHFFFAOYSA-N
XLogP7.82
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid (CID 58710245) is 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)n(CC(=O)O)c2c1C.
What is the InChIKey of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid?
The InChIKey is PANMPBMFQQRJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c1-18-24(33(39)40-4)12-13-25-29(21-8-6-5-7-9-21)31(36(30(18)25)17-28(37)38)23-11-14-26-22(16-23)10-15-27(35-26)32-19(2)34-20(3)41-32/h10-16,21H,5-9,17H2,1-4H3,(H,37,38).
What are the key properties of 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid?
2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid has a molecular weight of 567.71 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-methoxycarbonyl-7-methylindol-1-yl]acetic acid is sourced from PubChem (CID 58710245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).