3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C37H36FN3O5 — CID 11643020

IUPAC3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c1
InChIInChI=1S/C37H36FN3O5/c1-45-27-10-12-30(38)29(21-27)32-14-8-24-19-25(9-13-31(24)39-32)36-35(23-5-3-2-4-6-23)28-11-7-26(37(43)44)20-33(28)41(36)22-34(42)40-15-17-46-18-16-40/h7-14,19-21,23H,2-6,15-18,22H2,1H3,(H,43,44)
InChIKeyFFGMGFROLREANK-UHFFFAOYSA-N
MW621.71 g/mol
LogP7.28
Rot. Bonds7

About 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 11643020) has the molecular formula C37H36FN3O5 and a molecular weight of 621.71 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID11643020
Molecular FormulaC37H36FN3O5
Molecular Weight621.71 g/mol
Exact Mass621.26
IUPAC Name3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCOc1ccc(F)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c1
InChIInChI=1S/C37H36FN3O5/c1-45-27-10-12-30(38)29(21-27)32-14-8-24-19-25(9-13-31(24)39-32)36-35(23-5-3-2-4-6-23)28-11-7-26(37(43)44)20-33(28)41(36)22-34(42)40-15-17-46-18-16-40/h7-14,19-21,23H,2-6,15-18,22H2,1H3,(H,43,44)
InChIKeyFFGMGFROLREANK-UHFFFAOYSA-N
XLogP7.28
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 5275450
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CID 45268321
CID 45268321
CID 5275451
CID 5275451
CID 6480933
CID 6480933
CID 11614574
CID 11614574
CID 21105257
CID 21105257
CID 50994593
CID 50994593
CID 6480932
CID 6480932
CID 6480936
CID 6480936
CID 10052297
CID 10052297
CID 16729594
CID 16729594
CID 46232543
CID 46232543

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 11643020) is 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is COc1ccc(F)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c1.
What is the InChIKey of 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is FFGMGFROLREANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O5/c1-45-27-10-12-30(38)29(21-27)32-14-8-24-19-25(9-13-31(24)39-32)36-35(23-5-3-2-4-6-23)28-11-7-26(37(43)44)20-33(28)41(36)22-34(42)40-15-17-46-18-16-40/h7-14,19-21,23H,2-6,15-18,22H2,1H3,(H,43,44).
What are the key properties of 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 621.71 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(2-fluoro-5-methoxyphenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11643020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).