4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid

C16H21NO2 — CID 116997142

IUPAC4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid
SMILESCN1CCc2cc(C3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C16H21NO2/c1-17-9-8-14-10-13(6-7-15(14)17)11-2-4-12(5-3-11)16(18)19/h6-7,10-12H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyMYCOJXDXYOMKKG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.04
Rot. Bonds2

About 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid

4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 116997142) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID116997142
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid
SMILESCN1CCc2cc(C3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C16H21NO2/c1-17-9-8-14-10-13(6-7-15(14)17)11-2-4-12(5-3-11)16(18)19/h6-7,10-12H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyMYCOJXDXYOMKKG-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propanoic acid
CID 62096350
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354763
(1-methyl-2,3-dihydroindol-5-yl)-(4-methylpiperidin-1-yl)methanone
CID 110485530
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
4-imino-5-(1-methyl-2,3-dihydroindol-5-yl)imidazolidin-2-one
CID 138389471
1-methyl-2,3-dihydroindole-5-sulfonic acid
CID 57117417
4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 164528346
2-[cyclopropyl-[(1-methyl-2,3-dihydroindol-5-yl)methyl]amino]acetic acid
CID 65057866
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-phenylacetamide
CID 110483038
2-methyl-N-[[2-(1-methyl-2,3-dihydroindol-5-yl)cyclopropyl]methyl]propan-2-amine
CID 62714046
2-fluoro-3-(1-methyl-2,3-dihydroindol-5-yl)prop-2-enoic acid
CID 79725695

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid (CID 116997142) is 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid is CN1CCc2cc(C3CCC(C(=O)O)CC3)ccc21.
What is the InChIKey of 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MYCOJXDXYOMKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-9-8-14-10-13(6-7-15(14)17)11-2-4-12(5-3-11)16(18)19/h6-7,10-12H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid?
4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116997142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).