3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

C40H45N5O3S — CID 11534840

IUPAC3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCC(N5CCCC5)CC4)ccc3n2)s1
InChIInChI=1S/C40H45N5O3S/c1-25-39(49-26(2)41-25)34-15-11-28-22-29(12-14-33(28)42-34)38-37(27-8-4-3-5-9-27)32-13-10-30(40(47)48)23-35(32)45(38)24-36(46)44-20-16-31(17-21-44)43-18-6-7-19-43/h10-15,22-23,27,31H,3-9,16-21,24H2,1-2H3,(H,47,48)
InChIKeyIZFPMGWPAFHWJZ-UHFFFAOYSA-N
MW675.90 g/mol
LogP8.43
Rot. Bonds7

About 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (PubChem CID 11534840) has the molecular formula C40H45N5O3S and a molecular weight of 675.90 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
PubChem CID11534840
Molecular FormulaC40H45N5O3S
Molecular Weight675.90 g/mol
Exact Mass675.32
IUPAC Name3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCC(N5CCCC5)CC4)ccc3n2)s1
InChIInChI=1S/C40H45N5O3S/c1-25-39(49-26(2)41-25)34-15-11-28-22-29(12-14-33(28)42-34)38-37(27-8-4-3-5-9-27)32-13-10-30(40(47)48)23-35(32)45(38)24-36(46)44-20-16-31(17-21-44)43-18-6-7-19-43/h10-15,22-23,27,31H,3-9,16-21,24H2,1-2H3,(H,47,48)
InChIKeyIZFPMGWPAFHWJZ-UHFFFAOYSA-N
XLogP8.43
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.90
LogP ≤ 58.43
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-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (CID 11534840) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCC(N5CCCC5)CC4)ccc3n2)s1.
What is the InChIKey of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The InChIKey is IZFPMGWPAFHWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O3S/c1-25-39(49-26(2)41-25)34-15-11-28-22-29(12-14-33(28)42-34)38-37(27-8-4-3-5-9-27)32-13-10-30(40(47)48)23-35(32)45(38)24-36(46)44-20-16-31(17-21-44)43-18-6-7-19-43/h10-15,22-23,27,31H,3-9,16-21,24H2,1-2H3,(H,47,48).
What are the key properties of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid has a molecular weight of 675.90 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 11534840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).