(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one

C21H30N2O — CID 142841852

IUPAC(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one
SMILESCC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12
InChIInChI=1S/C21H30N2O/c1-4-7-17(2)20(24)10-13-23-14-11-21(12-15-23)16-22(3)19-9-6-5-8-18(19)21/h5-9H,4,10-16H2,1-3H3/b17-7+
InChIKeyZJWPZIHSAICRPX-REZTVBANSA-N
MW326.48 g/mol
LogP3.79
Rot. Bonds5

About (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one

(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one (PubChem CID 142841852) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one.

Molecular Properties

Compound Name(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one
PubChem CID142841852
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one
SMILESCC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12
InChIInChI=1S/C21H30N2O/c1-4-7-17(2)20(24)10-13-23-14-11-21(12-15-23)16-22(3)19-9-6-5-8-18(19)21/h5-9H,4,10-16H2,1-3H3/b17-7+
InChIKeyZJWPZIHSAICRPX-REZTVBANSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene
CID 142841851
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-one
CID 164582024
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylbutan-1-one
CID 110750758
1-methyl-1'-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]spiro[2H-indole-3,4'-piperidine]
CID 22116573
8-hydroxy-3-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 22509365
N-[(2R)-3-cyclobutyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]acetamide
CID 166300989
(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 59305233
cyclohexyl-(1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 11151925
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylethanone
CID 3039209
1'-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 175853428
(2-chlorophenyl)-[1'-(2-phenylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 59004054

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one?
The IUPAC name of (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one (CID 142841852) is (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one.
What is the SMILES notation for (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one?
The canonical SMILES for (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one is CC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12.
What is the InChIKey of (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one?
The InChIKey is ZJWPZIHSAICRPX-REZTVBANSA-N. The full InChI is InChI=1S/C21H30N2O/c1-4-7-17(2)20(24)10-13-23-14-11-21(12-15-23)16-22(3)19-9-6-5-8-18(19)21/h5-9H,4,10-16H2,1-3H3/b17-7+.
What are the key properties of (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one?
(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one has a molecular weight of 326.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one is sourced from PubChem (CID 142841852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).