5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid

C20H27NO3 — CID 82260166

IUPAC5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C20H27NO3/c22-19(23)9-5-4-6-15-10-11-18-17(14-15)12-13-21(18)20(24)16-7-2-1-3-8-16/h10-11,14,16H,1-9,12-13H2,(H,22,23)
InChIKeyJJNMXSVAMLWUNE-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.95
Rot. Bonds6

About 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid

5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid (PubChem CID 82260166) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid
PubChem CID82260166
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C20H27NO3/c22-19(23)9-5-4-6-15-10-11-18-17(14-15)12-13-21(18)20(24)16-7-2-1-3-8-16/h10-11,14,16H,1-9,12-13H2,(H,22,23)
InChIKeyJJNMXSVAMLWUNE-UHFFFAOYSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82260509
[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82259205
[6-(2-chloroethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82260536
5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
CID 95414286
[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(4-butylcyclohexyl)methanone
CID 82260079
4-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]butanoic acid
CID 82260139
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
1-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 110737681
cyclohexyl-[6-[2-(2-cyclohexylethyl)cyclopropyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 160609832
2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259087
5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260180
N-cycloheptyl-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonylamino]propanamide
CID 46361186

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid?
The IUPAC name of 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid (CID 82260166) is 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid?
The canonical SMILES for 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid is O=C(O)CCCCc1ccc2c(c1)CCN2C(=O)C1CCCCC1.
What is the InChIKey of 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid?
The InChIKey is JJNMXSVAMLWUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c22-19(23)9-5-4-6-15-10-11-18-17(14-15)12-13-21(18)20(24)16-7-2-1-3-8-16/h10-11,14,16H,1-9,12-13H2,(H,22,23).
What are the key properties of 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid?
5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid is sourced from PubChem (CID 82260166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).