N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide

C31H40N3O2+ — CID 69231819

IUPACN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide
SMILESCC(=O)N1CCc2ccc(N(C(=O)C=Cc3ccccc3)C3CC[N+](C)(C4CCCCC4)CC3)cc21
InChIInChI=1S/C31H40N3O2/c1-24(35)32-20-17-26-14-15-28(23-30(26)32)33(31(36)16-13-25-9-5-3-6-10-25)27-18-21-34(2,22-19-27)29-11-7-4-8-12-29/h3,5-6,9-10,13-16,23,27,29H,4,7-8,11-12,17-22H2,1-2H3/q+1
InChIKeyLUXWEFPTOFFJPF-UHFFFAOYSA-N
MW486.68 g/mol
LogP5.58
Rot. Bonds5

About N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide

N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide (PubChem CID 69231819) has the molecular formula C31H40N3O2+ and a molecular weight of 486.68 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide
PubChem CID69231819
Molecular FormulaC31H40N3O2+
Molecular Weight486.68 g/mol
Exact Mass486.31
IUPAC NameN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide
SMILESCC(=O)N1CCc2ccc(N(C(=O)C=Cc3ccccc3)C3CC[N+](C)(C4CCCCC4)CC3)cc21
InChIInChI=1S/C31H40N3O2/c1-24(35)32-20-17-26-14-15-28(23-30(26)32)33(31(36)16-13-25-9-5-3-6-10-25)27-18-21-34(2,22-19-27)29-11-7-4-8-12-29/h3,5-6,9-10,13-16,23,27,29H,4,7-8,11-12,17-22H2,1-2H3/q+1
InChIKeyLUXWEFPTOFFJPF-UHFFFAOYSA-N
XLogP5.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide?
The IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide (CID 69231819) is N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide is CC(=O)N1CCc2ccc(N(C(=O)C=Cc3ccccc3)C3CC[N+](C)(C4CCCCC4)CC3)cc21.
What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide?
The InChIKey is LUXWEFPTOFFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N3O2/c1-24(35)32-20-17-26-14-15-28(23-30(26)32)33(31(36)16-13-25-9-5-3-6-10-25)27-18-21-34(2,22-19-27)29-11-7-4-8-12-29/h3,5-6,9-10,13-16,23,27,29H,4,7-8,11-12,17-22H2,1-2H3/q+1.
What are the key properties of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide?
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide has a molecular weight of 486.68 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 69231819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).