(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one

C26H23NO3 — CID 2364476

IUPAC(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23NO3/c1-19-9-5-6-12-21(19)18-27-24-14-8-7-13-23(24)26(30,25(27)29)17-22(28)16-15-20-10-3-2-4-11-20/h2-16,30H,17-18H2,1H3/b16-15-/t26-/m0/s1
InChIKeyNQVMSGIXYMIHOJ-HXHYHFERSA-N
MW397.47 g/mol
LogP4.40
Rot. Bonds6

About (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one

(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one (PubChem CID 2364476) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
PubChem CID2364476
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
SMILESCc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23NO3/c1-19-9-5-6-12-21(19)18-27-24-14-8-7-13-23(24)26(30,25(27)29)17-22(28)16-15-20-10-3-2-4-11-20/h2-16,30H,17-18H2,1H3/b16-15-/t26-/m0/s1
InChIKeyNQVMSGIXYMIHOJ-HXHYHFERSA-N
XLogP4.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 3487364
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
CID 4209086
(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 41145256
3-hydroxy-3-[(Z)-2-oxo-4-phenylbut-3-enyl]-1-prop-2-ynylindol-2-one
CID 44784660
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one
CID 3677494
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 27523916
3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2927717
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216208
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(3R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216206
(3S)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 92997731

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one (CID 2364476) is (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one is Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
The InChIKey is NQVMSGIXYMIHOJ-HXHYHFERSA-N. The full InChI is InChI=1S/C26H23NO3/c1-19-9-5-6-12-21(19)18-27-24-14-8-7-13-23(24)26(30,25(27)29)17-22(28)16-15-20-10-3-2-4-11-20/h2-16,30H,17-18H2,1H3/b16-15-/t26-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one?
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one has a molecular weight of 397.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one is sourced from PubChem (CID 2364476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).