N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide

C23H31N3O2 — CID 140583718

IUPACN-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
SMILESO=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCCCC1)C1CCN1
InChIInChI=1S/C23H31N3O2/c27-22(26-15-13-18-8-4-5-9-21(18)26)11-10-19(16-17-6-2-1-3-7-17)25-23(28)20-12-14-24-20/h4-5,8-11,17,19-20,24H,1-3,6-7,12-16H2,(H,25,28)/b11-10+/t19-,20?/m1/s1
InChIKeyDOKPGRAXOSCOQJ-AFZDNSHWSA-N
MW381.52 g/mol
LogP2.95
Rot. Bonds6

About N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide

N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide (PubChem CID 140583718) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
PubChem CID140583718
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
SMILESO=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCCCC1)C1CCN1
InChIInChI=1S/C23H31N3O2/c27-22(26-15-13-18-8-4-5-9-21(18)26)11-10-19(16-17-6-2-1-3-7-17)25-23(28)20-12-14-24-20/h4-5,8-11,17,19-20,24H,1-3,6-7,12-16H2,(H,25,28)/b11-10+/t19-,20?/m1/s1
InChIKeyDOKPGRAXOSCOQJ-AFZDNSHWSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
The IUPAC name of N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide (CID 140583718) is N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide.
What is the SMILES notation for N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
The canonical SMILES for N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide is O=C(N[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CCCCC1)C1CCN1.
What is the InChIKey of N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
The InChIKey is DOKPGRAXOSCOQJ-AFZDNSHWSA-N. The full InChI is InChI=1S/C23H31N3O2/c27-22(26-15-13-18-8-4-5-9-21(18)26)11-10-19(16-17-6-2-1-3-7-17)25-23(28)20-12-14-24-20/h4-5,8-11,17,19-20,24H,1-3,6-7,12-16H2,(H,25,28)/b11-10+/t19-,20?/m1/s1.
What are the key properties of N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-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 N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide is sourced from PubChem (CID 140583718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).