2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one

C35H38N2O3 — CID 135456935

IUPAC2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
SMILESCCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,37-38H,3-4,15,18-21,23H2,1-2H3/b35-33?,36-32+
InChIKeyHOVGKGXZJXMZDT-ASRBGAJBSA-N
MW534.70 g/mol
LogP8.19
Rot. Bonds10

About 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one

2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one (PubChem CID 135456935) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
PubChem CID135456935
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
SMILESCCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,37-38H,3-4,15,18-21,23H2,1-2H3/b35-33?,36-32+
InChIKeyHOVGKGXZJXMZDT-ASRBGAJBSA-N
XLogP8.19
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 135497461
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 135497457
2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylimino]cyclohexan-1-one
CID 135542312
(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135622882
2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288663
2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7120421
3-[[butyl(methyl)amino]methyl]-2-methyl-6-phenylmethoxy-1H-quinolin-4-one
CID 2240325
3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135527854
(2Z)-3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 137262386
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135823341
(3S)-3-(4-methoxyphenyl)-5-[2-(2-methyl-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 7304141
1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone
CID 135593682

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one (CID 135456935) is 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one is CCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one?
The InChIKey is HOVGKGXZJXMZDT-ASRBGAJBSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,37-38H,3-4,15,18-21,23H2,1-2H3/b35-33?,36-32+.
What are the key properties of 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one?
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one has a molecular weight of 534.70 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135456935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).