1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C25H22ClNO4 — CID 3306555

IUPAC1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H22ClNO4/c1-2-31-20-11-8-18(9-12-20)23(28)15-25(30)21-14-19(26)10-13-22(21)27(24(25)29)16-17-6-4-3-5-7-17/h3-14,30H,2,15-16H2,1H3
InChIKeyLRVVHBFXRGXUJR-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.75
Rot. Bonds7

About 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 3306555) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID3306555
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H22ClNO4/c1-2-31-20-11-8-18(9-12-20)23(28)15-25(30)21-14-19(26)10-13-22(21)27(24(25)29)16-17-6-4-3-5-7-17/h3-14,30H,2,15-16H2,1H3
InChIKeyLRVVHBFXRGXUJR-UHFFFAOYSA-N
XLogP4.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-1-[(4-ethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 6499685
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106116
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1257557
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-[(2,6-dichlorophenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17088446
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2915280
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 29445600
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 3306555) is 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is CCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is LRVVHBFXRGXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-2-31-20-11-8-18(9-12-20)23(28)15-25(30)21-14-19(26)10-13-22(21)27(24(25)29)16-17-6-4-3-5-7-17/h3-14,30H,2,15-16H2,1H3.
What are the key properties of 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 435.91 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 3306555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).