5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one

C21H22ClNO4 — CID 6499686

IUPAC5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(Cc2ccc(OC(C)C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClNO4/c1-13(2)27-17-7-4-15(5-8-17)12-23-19-9-6-16(22)10-18(19)21(26,20(23)25)11-14(3)24/h4-10,13,26H,11-12H2,1-3H3
InChIKeyHGAZFMCPZSQDSV-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.84
Rot. Bonds6

About 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one

5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one (PubChem CID 6499686) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one
PubChem CID6499686
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(Cc2ccc(OC(C)C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClNO4/c1-13(2)27-17-7-4-15(5-8-17)12-23-19-9-6-16(22)10-18(19)21(26,20(23)25)11-14(3)24/h4-10,13,26H,11-12H2,1-3H3
InChIKeyHGAZFMCPZSQDSV-UHFFFAOYSA-N
XLogP3.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.84
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
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444535
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2984461
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7013982
(3S)-5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 92853040
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 3569281

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one?
The IUPAC name of 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one (CID 6499686) is 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one.
What is the SMILES notation for 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one?
The canonical SMILES for 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one is CC(=O)CC1(O)C(=O)N(Cc2ccc(OC(C)C)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one?
The InChIKey is HGAZFMCPZSQDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-13(2)27-17-7-4-15(5-8-17)12-23-19-9-6-16(22)10-18(19)21(26,20(23)25)11-14(3)24/h4-10,13,26H,11-12H2,1-3H3.
What are the key properties of 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one?
5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one has a molecular weight of 387.86 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-3-(2-oxopropyl)-1-[(4-propan-2-yloxyphenyl)methyl]indol-2-one is sourced from PubChem (CID 6499686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).