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

C21H30N2O3 — CID 82260393

IUPAC1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
SMILESCCCC(=O)N1c2ccc(CCN3CCCC(C(=O)O)C3)cc2CC1C
InChIInChI=1S/C21H30N2O3/c1-3-5-20(24)23-15(2)12-18-13-16(7-8-19(18)23)9-11-22-10-4-6-17(14-22)21(25)26/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3,(H,25,26)
InChIKeyGQBCNXHJDHYQRY-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.10
Rot. Bonds6

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

1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid (PubChem CID 82260393) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
PubChem CID82260393
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
SMILESCCCC(=O)N1c2ccc(CCN3CCCC(C(=O)O)C3)cc2CC1C
InChIInChI=1S/C21H30N2O3/c1-3-5-20(24)23-15(2)12-18-13-16(7-8-19(18)23)9-11-22-10-4-6-17(14-22)21(25)26/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3,(H,25,26)
InChIKeyGQBCNXHJDHYQRY-UHFFFAOYSA-N
XLogP3.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260391
1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid
CID 82260403
1-[2-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]piperidine-3-carboxylic acid
CID 82260406
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
1-[2-(2,3-dihydro-1H-indol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82255755
1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82256028
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260576
1-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260617
5-[1-(3-cyclohexylpropanoyl)-2-methyl-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260180
1-[2-[3-ethoxy-4-(pentanoylamino)phenyl]ethyl]piperidine-3-carboxylic acid
CID 82260432

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid (CID 82260393) is 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid is CCCC(=O)N1c2ccc(CCN3CCCC(C(=O)O)C3)cc2CC1C.
What is the InChIKey of 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is GQBCNXHJDHYQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-5-20(24)23-15(2)12-18-13-16(7-8-19(18)23)9-11-22-10-4-6-17(14-22)21(25)26/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid?
1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82260393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).