1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

C21H21NO5 — CID 514272

IUPAC1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C21H21NO5/c23-18(24)11-22-17-10-14(21(25)26)6-7-16(17)19(13-4-2-1-3-5-13)20(22)15-8-9-27-12-15/h6-10,12-13H,1-5,11H2,(H,23,24)(H,25,26)
InChIKeyXLPJXANPLNBDFN-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.73
Rot. Bonds5

About 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (PubChem CID 514272) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
PubChem CID514272
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESO=C(O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C21H21NO5/c23-18(24)11-22-17-10-14(21(25)26)6-7-16(17)19(13-4-2-1-3-5-13)20(22)15-8-9-27-12-15/h6-10,12-13H,1-5,11H2,(H,23,24)(H,25,26)
InChIKeyXLPJXANPLNBDFN-UHFFFAOYSA-N
XLogP4.73
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mk 3281
CID 49800096
N-[(13-Cyclohexyl-6,7-dihydroindolo[1,2-D][1,4]benzoxazepin-10-YL)carbonyl]-2-methyl-L-alanine
CID 11987832
4-(3-(9H-carbazol-9-yl)-2-hydroxypropoxy)benzoic acid
CID 2771946
1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
Ethyl 1-(furan-2-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
CID 2883813
2-methyl-1-(2-phenoxyethyl)-1H-indole-3-carbaldehyde
CID 817599
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585
ethyl 1-(2-furylmethyl)-5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 804969
3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic acid
CID 514258

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (CID 514272) is 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is O=C(O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The InChIKey is XLPJXANPLNBDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c23-18(24)11-22-17-10-14(21(25)26)6-7-16(17)19(13-4-2-1-3-5-13)20(22)15-8-9-27-12-15/h6-10,12-13H,1-5,11H2,(H,23,24)(H,25,26).
What are the key properties of 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is sourced from PubChem (CID 514272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).