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

C33H47N3O3 — CID 142841851

IUPACethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene
SMILESC=CC.CC.CC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12.O=Cc1ccc(N=O)cc1
InChIInChI=1S/C21H30N2O.C7H5NO2.C3H6.C2H6/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;9-5-6-1-3-7(8-10)4-2-6;1-3-2;1-2/h5-9H,4,10-16H2,1-3H3;1-5H;3H,1H2,2H3;1-2H3/b17-7+;;;
InChIKeyVKUZFISYWBNRSK-SLWJBZKLSA-N
MW533.76 g/mol
LogP7.90
Rot. Bonds7

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

ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene (PubChem CID 142841851) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene
PubChem CID142841851
Molecular FormulaC33H47N3O3
Molecular Weight533.76 g/mol
Exact Mass533.36
IUPAC Nameethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene
SMILESC=CC.CC.CC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12.O=Cc1ccc(N=O)cc1
InChIInChI=1S/C21H30N2O.C7H5NO2.C3H6.C2H6/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;9-5-6-1-3-7(8-10)4-2-6;1-3-2;1-2/h5-9H,4,10-16H2,1-3H3;1-5H;3H,1H2,2H3;1-2H3/b17-7+;;;
InChIKeyVKUZFISYWBNRSK-SLWJBZKLSA-N
XLogP7.90
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one
CID 142841852
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylbutan-1-one
CID 110750758
cyclohexyl-(1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 11151925
N-[(2R)-3-cyclobutyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]acetamide
CID 166300989
1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-one
CID 164582024
(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
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
(2,3-difluorophenyl)-(1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 59004170
3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655594
2-(dimethylamino)-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylethanone
CID 166229712

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
The IUPAC name of 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) is ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene.
What is the SMILES notation for ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
The canonical SMILES for ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene is C=CC.CC.CC/C=C(\C)C(=O)CCN1CCC2(CC1)CN(C)c1ccccc12.O=Cc1ccc(N=O)cc1.
What is the InChIKey of ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
The InChIKey is VKUZFISYWBNRSK-SLWJBZKLSA-N. The full InChI is InChI=1S/C21H30N2O.C7H5NO2.C3H6.C2H6/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;9-5-6-1-3-7(8-10)4-2-6;1-3-2;1-2/h5-9H,4,10-16H2,1-3H3;1-5H;3H,1H2,2H3;1-2H3/b17-7+;;;.
What are the key properties of ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene?
ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene has a molecular weight of 533.76 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-methyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)hept-4-en-3-one;4-nitrosobenzaldehyde;prop-1-ene is sourced from PubChem (CID 142841851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).