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

C23H33NO3 — CID 82260180

IUPAC5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid
SMILESCC1Cc2cc(CCCCC(=O)O)ccc2N1C(=O)CCC1CCCCC1
InChIInChI=1S/C23H33NO3/c1-17-15-20-16-19(9-5-6-10-23(26)27)11-13-21(20)24(17)22(25)14-12-18-7-3-2-4-8-18/h11,13,16-18H,2-10,12,14-15H2,1H3,(H,26,27)
InChIKeyRPUUQUFCJGCIMH-UHFFFAOYSA-N
MW371.52 g/mol
LogP5.12
Rot. Bonds8

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

5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid (PubChem CID 82260180) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid
PubChem CID82260180
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid
SMILESCC1Cc2cc(CCCCC(=O)O)ccc2N1C(=O)CCC1CCCCC1
InChIInChI=1S/C23H33NO3/c1-17-15-20-16-19(9-5-6-10-23(26)27)11-13-21(20)24(17)22(25)14-12-18-7-3-2-4-8-18/h11,13,16-18H,2-10,12,14-15H2,1H3,(H,26,27)
InChIKeyRPUUQUFCJGCIMH-UHFFFAOYSA-N
XLogP5.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.12
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

1-[5-(4-aminobutyl)-2-methyl-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one
CID 82260067
5-[2-methyl-1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260173
5-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260166
1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260393
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336
5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
CID 82260212
1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82260573
5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
CID 95414286
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 82260529
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid?
The IUPAC name of 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid (CID 82260180) is 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid?
The canonical SMILES for 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid is CC1Cc2cc(CCCCC(=O)O)ccc2N1C(=O)CCC1CCCCC1.
What is the InChIKey of 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid?
The InChIKey is RPUUQUFCJGCIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-17-15-20-16-19(9-5-6-10-23(26)27)11-13-21(20)24(17)22(25)14-12-18-7-3-2-4-8-18/h11,13,16-18H,2-10,12,14-15H2,1H3,(H,26,27).
What are the key properties of 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid?
5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid has a molecular weight of 371.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid is sourced from PubChem (CID 82260180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).