1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C23H30N2O4 — CID 119136890

IUPAC1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C23H30N2O4/c26-21(13-16-7-2-1-3-8-16)24-12-6-10-18(15-24)22(27)25-19-11-5-4-9-17(19)14-20(25)23(28)29/h1-3,7-8,17-20H,4-6,9-15H2,(H,28,29)
InChIKeyCHDCLVMHUIZGKZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.71
Rot. Bonds4

About 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119136890) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119136890
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C23H30N2O4/c26-21(13-16-7-2-1-3-8-16)24-12-6-10-18(15-24)22(27)25-19-11-5-4-9-17(19)14-20(25)23(28)29/h1-3,7-8,17-20H,4-6,9-15H2,(H,28,29)
InChIKeyCHDCLVMHUIZGKZ-UHFFFAOYSA-N
XLogP2.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
1-[3-[2-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119469695
1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169456
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 78861461
[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone
CID 10547823
(2S,3aR,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837307
(2S,3aR,7aS)-1-(1-acetylpiperidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124681604
(2S,3aS,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837306
N-cycloheptyl-N-methyl-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607775
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119136890) is 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)C1CCCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CHDCLVMHUIZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-21(13-16-7-2-1-3-8-16)24-12-6-10-18(15-24)22(27)25-19-11-5-4-9-17(19)14-20(25)23(28)29/h1-3,7-8,17-20H,4-6,9-15H2,(H,28,29).
What are the key properties of 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119136890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).