1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid

C17H21NO3 — CID 117463774

IUPAC1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C(=O)Nc2ccc(C3(C(=O)O)CCCCC3)cc21
InChIInChI=1S/C17H21NO3/c1-16(2)12-10-11(6-7-13(12)18-14(16)19)17(15(20)21)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOOWJDNAMWQZQQU-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.20
Rot. Bonds2

About 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid

1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117463774) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117463774
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C(=O)Nc2ccc(C3(C(=O)O)CCCCC3)cc21
InChIInChI=1S/C17H21NO3/c1-16(2)12-10-11(6-7-13(12)18-14(16)19)17(15(20)21)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOOWJDNAMWQZQQU-UHFFFAOYSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)cyclohexane-1-carboxylic acid
CID 117435901
N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110426208
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
3,3-dimethyl-5-phenyl-1H-indol-2-one
CID 79018952
1-(1H-indol-6-yl)cyclopentane-1-carboxylic acid
CID 82618762
3,3-dimethyl-1H-indol-2-one;ethanol
CID 158151574
1-isoquinolin-6-ylcyclopentane-1-carboxylic acid
CID 117355313
1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
CID 117399405
3,3-dimethyl-5-(pyrrolidine-2-carbonyl)-1H-indol-2-one
CID 80500008
N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclopropanecarboxamide
CID 110405697
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117438550

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid (CID 117463774) is 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid is CC1(C)C(=O)Nc2ccc(C3(C(=O)O)CCCCC3)cc21.
What is the InChIKey of 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is OOWJDNAMWQZQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-16(2)12-10-11(6-7-13(12)18-14(16)19)17(15(20)21)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid?
1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117463774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).