1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid

C28H42N2O3 — CID 82260403

IUPAC1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid
SMILESCCCCC1CCC(C(=O)N2c3ccc(CCN4CCCC(C(=O)O)C4)cc3CC2C)CC1
InChIInChI=1S/C28H42N2O3/c1-3-4-6-21-8-11-23(12-9-21)27(31)30-20(2)17-25-18-22(10-13-26(25)30)14-16-29-15-5-7-24(19-29)28(32)33/h10,13,18,20-21,23-24H,3-9,11-12,14-17,19H2,1-2H3,(H,32,33)
InChIKeyYOLWTJLBXSQKBA-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.30
Rot. Bonds8

About 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid

1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid (PubChem CID 82260403) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid
PubChem CID82260403
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid
SMILESCCCCC1CCC(C(=O)N2c3ccc(CCN4CCCC(C(=O)O)C4)cc3CC2C)CC1
InChIInChI=1S/C28H42N2O3/c1-3-4-6-21-8-11-23(12-9-21)27(31)30-20(2)17-25-18-22(10-13-26(25)30)14-16-29-15-5-7-24(19-29)28(32)33/h10,13,18,20-21,23-24H,3-9,11-12,14-17,19H2,1-2H3,(H,32,33)
InChIKeyYOLWTJLBXSQKBA-UHFFFAOYSA-N
XLogP5.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260393
1-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260391
1-[2-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]piperidine-3-carboxylic acid
CID 82260406
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192
1-[2-(2,3-dihydro-1H-indol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82255755
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(4-butylcyclohexyl)methanone
CID 82260079
1-[2-[3-ethoxy-4-(pentanoylamino)phenyl]ethyl]piperidine-3-carboxylic acid
CID 82260432
1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82256028
[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
CID 82259316
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid (CID 82260403) is 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid is CCCCC1CCC(C(=O)N2c3ccc(CCN4CCCC(C(=O)O)C4)cc3CC2C)CC1.
What is the InChIKey of 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is YOLWTJLBXSQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-3-4-6-21-8-11-23(12-9-21)27(31)30-20(2)17-25-18-22(10-13-26(25)30)14-16-29-15-5-7-24(19-29)28(32)33/h10,13,18,20-21,23-24H,3-9,11-12,14-17,19H2,1-2H3,(H,32,33).
What are the key properties of 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid?
1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 454.66 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82260403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).