(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one

C29H23NO2 — CID 101359125

IUPAC(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
SMILESCOc1ccc(/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C29H23NO2/c1-32-24-18-16-23(17-19-24)27(22-12-6-3-7-13-22)28-25-14-8-9-15-26(25)30(29(28)31)20-21-10-4-2-5-11-21/h2-19H,20H2,1H3/b28-27-
InChIKeyBMQJKMSPRMWOPA-DQSJHHFOSA-N
MW417.51 g/mol
LogP6.20
Rot. Bonds5

About (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one

(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one (PubChem CID 101359125) has the molecular formula C29H23NO2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
PubChem CID101359125
Molecular FormulaC29H23NO2
Molecular Weight417.51 g/mol
Exact Mass417.17
IUPAC Name(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
SMILESCOc1ccc(/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C29H23NO2/c1-32-24-18-16-23(17-19-24)27(22-12-6-3-7-13-22)28-25-14-8-9-15-26(25)30(29(28)31)20-21-10-4-2-5-11-21/h2-19H,20H2,1H3/b28-27-
InChIKeyBMQJKMSPRMWOPA-DQSJHHFOSA-N
XLogP6.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)-phenylmethylidene]-1-[[4-(2-ethoxyethoxy)phenyl]methyl]indol-2-one
CID 123267133
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67036301
1-benzyl-3-[(4-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 5116562
3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034211
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 123536980
(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161431

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one?
The IUPAC name of (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one (CID 101359125) is (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one?
The canonical SMILES for (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one is COc1ccc(/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc2)cc1.
What is the InChIKey of (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one?
The InChIKey is BMQJKMSPRMWOPA-DQSJHHFOSA-N. The full InChI is InChI=1S/C29H23NO2/c1-32-24-18-16-23(17-19-24)27(22-12-6-3-7-13-22)28-25-14-8-9-15-26(25)30(29(28)31)20-21-10-4-2-5-11-21/h2-19H,20H2,1H3/b28-27-.
What are the key properties of (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one?
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one has a molecular weight of 417.51 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one is sourced from PubChem (CID 101359125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).