3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one

C31H34N2O — CID 3647284

IUPAC3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one
SMILESCCCCCCC(C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C31H34N2O/c1-4-5-6-8-15-22(2)33-30(24-18-11-12-19-25(24)31(33)34)28-26-20-13-14-21-27(26)32(3)29(28)23-16-9-7-10-17-23/h7,9-14,16-22,30H,4-6,8,15H2,1-3H3
InChIKeyUHMWAJVIJAHAOX-UHFFFAOYSA-N
MW450.63 g/mol
LogP7.75
Rot. Bonds8

About 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one

3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one (PubChem CID 3647284) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one
PubChem CID3647284
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one
SMILESCCCCCCC(C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C31H34N2O/c1-4-5-6-8-15-22(2)33-30(24-18-11-12-19-25(24)31(33)34)28-26-20-13-14-21-27(26)32(3)29(28)23-16-9-7-10-17-23/h7,9-14,16-22,30H,4-6,8,15H2,1-3H3
InChIKeyUHMWAJVIJAHAOX-UHFFFAOYSA-N
XLogP7.75
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031712
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031713
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
N,N,3-trimethyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 3988320
1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one
CID 3894466
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 3912930
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031824
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
CID 4667572
4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
CID 3604437
(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031789

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one?
The IUPAC name of 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one (CID 3647284) is 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one is CCCCCCC(C)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)n(C)c2ccccc12.
What is the InChIKey of 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one?
The InChIKey is UHMWAJVIJAHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O/c1-4-5-6-8-15-22(2)33-30(24-18-11-12-19-25(24)31(33)34)28-26-20-13-14-21-27(26)32(3)29(28)23-16-9-7-10-17-23/h7,9-14,16-22,30H,4-6,8,15H2,1-3H3.
What are the key properties of 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one?
3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one has a molecular weight of 450.63 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 3647284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).