3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one

C28H20ClNO4 — CID 12004244

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
SMILESO=C1N(Cc2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H20ClNO4/c29-22-10-6-18(7-11-22)16-30-24-12-8-20(19-4-2-1-3-5-19)14-23(24)28(32,27(30)31)21-9-13-25-26(15-21)34-17-33-25/h1-15,32H,16-17H2
InChIKeyHDRNADGKTYENAI-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.52
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one

3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one (PubChem CID 12004244) has the molecular formula C28H20ClNO4 and a molecular weight of 469.92 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
PubChem CID12004244
Molecular FormulaC28H20ClNO4
Molecular Weight469.92 g/mol
Exact Mass469.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
SMILESO=C1N(Cc2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H20ClNO4/c29-22-10-6-18(7-11-22)16-30-24-12-8-20(19-4-2-1-3-5-19)14-23(24)28(32,27(30)31)21-9-13-25-26(15-21)34-17-33-25/h1-15,32H,16-17H2
InChIKeyHDRNADGKTYENAI-UHFFFAOYSA-N
XLogP5.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 58872481
3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 12004190
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223
3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 12004221
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
CID 41339136
7-hydroxy-6-[3-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]indol-3-yl]-4-methyl-1,4-benzoxazin-3-one
CID 174706687
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41339137
(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1258278
(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
CID 139255434
3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one
CID 12004358
N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642087
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one (CID 12004244) is 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one is O=C1N(Cc2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one?
The InChIKey is HDRNADGKTYENAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO4/c29-22-10-6-18(7-11-22)16-30-24-12-8-20(19-4-2-1-3-5-19)14-23(24)28(32,27(30)31)21-9-13-25-26(15-21)34-17-33-25/h1-15,32H,16-17H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one?
3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one has a molecular weight of 469.92 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one is sourced from PubChem (CID 12004244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).