(3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one

C32H29NO2 — CID 134945301

IUPAC(3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@]1(c2ccccc2C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H29NO2/c1-3-30(35-23-26-17-8-5-9-18-26)32(27-19-11-10-14-24(27)2)28-20-12-13-21-29(28)33(31(32)34)22-25-15-6-4-7-16-25/h3-21,30H,1,22-23H2,2H3/t30-,32-/m1/s1
InChIKeyMKHZLTBZFPSOCK-XLJNKUFUSA-N
MW459.59 g/mol
LogP6.60
Rot. Bonds8

About (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one

(3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one (PubChem CID 134945301) has the molecular formula C32H29NO2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one
PubChem CID134945301
Molecular FormulaC32H29NO2
Molecular Weight459.59 g/mol
Exact Mass459.22
IUPAC Name(3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@]1(c2ccccc2C)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C32H29NO2/c1-3-30(35-23-26-17-8-5-9-18-26)32(27-19-11-10-14-24(27)2)28-20-12-13-21-29(28)33(31(32)34)22-25-15-6-4-7-16-25/h3-21,30H,1,22-23H2,2H3/t30-,32-/m1/s1
InChIKeyMKHZLTBZFPSOCK-XLJNKUFUSA-N
XLogP6.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isoindolinone scaffold, 37
CID 16090445
Cmld-BU6191
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(2S,6R)-4-methyl-1'-(3-methylbut-2-enyl)-2-(phenylmethoxymethyl)spiro[2,5-dihydropyran-6,3'-indole]-2'-one
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(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
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CID 139193542
(2'R,3S,5'R)-1-benzyl-5'-phenyl-2'-(trifluoromethyl)spiro[indole-3,3'-oxolane]-2-one
CID 139193544
1-Methyl-3-phenyl-3-prop-2-enoxyindol-2-one
CID 102460556
1-Methyl-3'-phenylspiro[indole-3,2'-oxirane]-2-one
CID 132514098
1'-Methyl-2-(4-methylphenyl)spiro[4,6-dihydro-1,3-oxazine-5,3'-indole]-2'-one
CID 135027334
1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-7-fluoro-3H-indol-2-one
CID 14624164
1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one
CID 14624165
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-5-fluoro-3H-indol-2-one
CID 22158363

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one (CID 134945301) is (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one is C=C[C@@H](OCc1ccccc1)[C@]1(c2ccccc2C)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one?
The InChIKey is MKHZLTBZFPSOCK-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H29NO2/c1-3-30(35-23-26-17-8-5-9-18-26)32(27-19-11-10-14-24(27)2)28-20-12-13-21-29(28)33(31(32)34)22-25-15-6-4-7-16-25/h3-21,30H,1,22-23H2,2H3/t30-,32-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one?
(3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one has a molecular weight of 459.59 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(2-methylphenyl)-3-[(1R)-1-phenylmethoxyprop-2-enyl]indol-2-one is sourced from PubChem (CID 134945301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).