(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

C30H28N2O3 — CID 7106531

IUPAC(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(-n4c(C)ccc4C)cc3)c3ccccc32)cc1
InChIInChI=1S/C30H28N2O3/c1-20-8-12-23(13-9-20)19-31-27-7-5-4-6-26(27)30(35,29(31)34)18-28(33)24-14-16-25(17-15-24)32-21(2)10-11-22(32)3/h4-17,35H,18-19H2,1-3H3/t30-/m1/s1
InChIKeyCAGJQPNQUDIGST-SSEXGKCCSA-N
MW464.57 g/mol
LogP5.41
Rot. Bonds6

About (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 7106531) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID7106531
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(-n4c(C)ccc4C)cc3)c3ccccc32)cc1
InChIInChI=1S/C30H28N2O3/c1-20-8-12-23(13-9-20)19-31-27-7-5-4-6-26(27)30(35,29(31)34)18-28(33)24-14-16-25(17-15-24)32-21(2)10-11-22(32)3/h4-17,35H,18-19H2,1-3H3/t30-/m1/s1
InChIKeyCAGJQPNQUDIGST-SSEXGKCCSA-N
XLogP5.41
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7270821
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
CID 163207332
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3759443
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 7270819
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106123
1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3842719

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (CID 7106531) is (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(-n4c(C)ccc4C)cc3)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is CAGJQPNQUDIGST-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-20-8-12-23(13-9-20)19-31-27-7-5-4-6-26(27)30(35,29(31)34)18-28(33)24-14-16-25(17-15-24)32-21(2)10-11-22(32)3/h4-17,35H,18-19H2,1-3H3/t30-/m1/s1.
What are the key properties of (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 464.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 7106531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).