3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

C29H28N2O — CID 149190220

IUPAC3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C29H28N2O/c1-29(2)18-25-27(26(32)19-29)24(28(31-25)23-12-14-30-15-13-23)17-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-15,31H,16-19H2,1-2H3
InChIKeyXCRHZLDZJHFIHT-UHFFFAOYSA-N
MW420.56 g/mol
LogP6.41
Rot. Bonds5

About 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 149190220) has the molecular formula C29H28N2O and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID149190220
Molecular FormulaC29H28N2O
Molecular Weight420.56 g/mol
Exact Mass420.22
IUPAC Name3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccc(Cc3ccccc3)cc2)C1
InChIInChI=1S/C29H28N2O/c1-29(2)18-25-27(26(32)19-29)24(28(31-25)23-12-14-30-15-13-23)17-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-15,31H,16-19H2,1-2H3
InChIKeyXCRHZLDZJHFIHT-UHFFFAOYSA-N
XLogP6.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one with MolForge

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Related Compounds

3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 147292718
2-(2-amino-4-pyridinyl)-3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 159242491
6,6-dimethyl-3-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 161421967
(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one
CID 159804901
2-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)methyl]benzamide
CID 148941645
3-(3-benzylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 118613477
3-benzyl-6-methyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 158297042
3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide
CID 161276453
3-benzyl-2-(3-ethoxy-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 147354196
3-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 159755912
3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 160571581
3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 162176722

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 149190220) is 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccc(Cc3ccccc3)cc2)C1.
What is the InChIKey of 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is XCRHZLDZJHFIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O/c1-29(2)18-25-27(26(32)19-29)24(28(31-25)23-12-14-30-15-13-23)17-22-10-8-21(9-11-22)16-20-6-4-3-5-7-20/h3-15,31H,16-19H2,1-2H3.
What are the key properties of 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 420.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 149190220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).