(3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one

C37H31NO2 — CID 134945298

IUPAC(3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@]1(c2ccc(-c3ccccc3)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H31NO2/c1-2-35(40-27-29-16-8-4-9-17-29)37(32-24-22-31(23-25-32)30-18-10-5-11-19-30)33-20-12-13-21-34(33)38(36(37)39)26-28-14-6-3-7-15-28/h2-25,35H,1,26-27H2/t35-,37-/m1/s1
InChIKeyHDDMFJWFBMHPSZ-ZEEKBPLESA-N
MW521.66 g/mol
LogP7.96
Rot. Bonds9

About (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one

(3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one (PubChem CID 134945298) has the molecular formula C37H31NO2 and a molecular weight of 521.66 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one
PubChem CID134945298
Molecular FormulaC37H31NO2
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC Name(3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@]1(c2ccc(-c3ccccc3)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H31NO2/c1-2-35(40-27-29-16-8-4-9-17-29)37(32-24-22-31(23-25-32)30-18-10-5-11-19-30)33-20-12-13-21-34(33)38(36(37)39)26-28-14-6-3-7-15-28/h2-25,35H,1,26-27H2/t35-,37-/m1/s1
InChIKeyHDDMFJWFBMHPSZ-ZEEKBPLESA-N
XLogP7.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 57.96
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

4-(p-Tolylmethoxy)-1,3-bis(p-tolylmethyl)quinolin-2-one
CID 11948204
(3S)-3-[methoxy(phenyl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 134842097
(2'R,3S,5'S)-1-benzyl-5'-phenyl-2'-(trifluoromethyl)spiro[indole-3,3'-oxolane]-2-one;dichloromethane
CID 139193542
(2'R,3S,5'R)-1-benzyl-5'-phenyl-2'-(trifluoromethyl)spiro[indole-3,3'-oxolane]-2-one
CID 139193544
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
1'-[2-[(4-fluorophenyl)methoxy]propyl]-5-methyl-4-[(2-methylideneoxolan-3-ylidene)methyl]spiro[2H-furan-3,3'-indole]-2'-one
CID 91366898
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-7-fluoro-3H-indol-2-one
CID 141557302
1'-benzhydryl-5-fluorospiro[7,7a-dihydro-2H-1-benzofuran-3,3'-indole]-2'-one
CID 164150348
benzyl 1-[2-[4-(difluoromethyl)phenyl]acetyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 170540649

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one (CID 134945298) is (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one is C=C[C@@H](OCc1ccccc1)[C@]1(c2ccc(-c3ccccc3)cc2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one?
The InChIKey is HDDMFJWFBMHPSZ-ZEEKBPLESA-N. The full InChI is InChI=1S/C37H31NO2/c1-2-35(40-27-29-16-8-4-9-17-29)37(32-24-22-31(23-25-32)30-18-10-5-11-19-30)33-20-12-13-21-34(33)38(36(37)39)26-28-14-6-3-7-15-28/h2-25,35H,1,26-27H2/t35-,37-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one?
(3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one has a molecular weight of 521.66 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-3-(4-phenylphenyl)indol-2-one is sourced from PubChem (CID 134945298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).