(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one

C31H31NO3 — CID 41145256

IUPAC(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
SMILESCc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)/C=C/C=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C31H31NO3/c1-22(2)25-18-17-23(3)26(19-25)21-32-29-16-10-9-15-28(29)31(35,30(32)34)20-27(33)14-8-7-13-24-11-5-4-6-12-24/h4-19,22,35H,20-21H2,1-3H3/b13-7-,14-8+/t31-/m1/s1
InChIKeyIZTXELMBCWSNIT-RVQXDZDMSA-N
MW465.59 g/mol
LogP6.08
Rot. Bonds8

About (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one

(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one (PubChem CID 41145256) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
PubChem CID41145256
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
SMILESCc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)/C=C/C=C\c2ccccc2)c2ccccc21
InChIInChI=1S/C31H31NO3/c1-22(2)25-18-17-23(3)26(19-25)21-32-29-16-10-9-15-28(29)31(35,30(32)34)20-27(33)14-8-7-13-24-11-5-4-6-12-24/h4-19,22,35H,20-21H2,1-3H3/b13-7-,14-8+/t31-/m1/s1
InChIKeyIZTXELMBCWSNIT-RVQXDZDMSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 3487364
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 2364476
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 27523916
(3S)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 41145224
3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 5221445
2-[(3R)-3-hydroxy-2-oxo-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-1-yl]acetamide
CID 92923619
(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 1216244
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 3741581
3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 2914014
3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 17077532
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
CID 4209086
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
The IUPAC name of (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) is (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one is Cc1ccc(C(C)C)cc1CN1C(=O)[C@@](O)(CC(=O)/C=C/C=C\c2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
The InChIKey is IZTXELMBCWSNIT-RVQXDZDMSA-N. The full InChI is InChI=1S/C31H31NO3/c1-22(2)25-18-17-23(3)26(19-25)21-32-29-16-10-9-15-28(29)31(35,30(32)34)20-27(33)14-8-7-13-24-11-5-4-6-12-24/h4-19,22,35H,20-21H2,1-3H3/b13-7-,14-8+/t31-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one?
(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one has a molecular weight of 465.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one is sourced from PubChem (CID 41145256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).