(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide

C23H31N3O2 — CID 67772918

IUPAC(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
SMILESO=C(N[C@H](C=CC(=O)N1CCc2ccccc21)CC1CCC1)[C@@H]1CCCCN1
InChIInChI=1S/C23H31N3O2/c27-22(26-15-13-18-8-1-2-10-21(18)26)12-11-19(16-17-6-5-7-17)25-23(28)20-9-3-4-14-24-20/h1-2,8,10-12,17,19-20,24H,3-7,9,13-16H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyGGXMWDPTSQFTDH-UXHICEINSA-N
MW381.52 g/mol
LogP2.95
Rot. Bonds6

About (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide

(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide (PubChem CID 67772918) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
PubChem CID67772918
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
SMILESO=C(N[C@H](C=CC(=O)N1CCc2ccccc21)CC1CCC1)[C@@H]1CCCCN1
InChIInChI=1S/C23H31N3O2/c27-22(26-15-13-18-8-1-2-10-21(18)26)12-11-19(16-17-6-5-7-17)25-23(28)20-9-3-4-14-24-20/h1-2,8,10-12,17,19-20,24H,3-7,9,13-16H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyGGXMWDPTSQFTDH-UXHICEINSA-N
XLogP2.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67774425
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 77352506
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671
3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
CID 166748735
(2R)-N-[3-(2,3-dihydroindol-1-yl)propyl]piperidine-2-carboxamide
CID 103813592
N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119310553
2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide (CID 67772918) is (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide is O=C(N[C@H](C=CC(=O)N1CCc2ccccc21)CC1CCC1)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
The InChIKey is GGXMWDPTSQFTDH-UXHICEINSA-N. The full InChI is InChI=1S/C23H31N3O2/c27-22(26-15-13-18-8-1-2-10-21(18)26)12-11-19(16-17-6-5-7-17)25-23(28)20-9-3-4-14-24-20/h1-2,8,10-12,17,19-20,24H,3-7,9,13-16H2,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide?
(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 67772918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).