(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one

C28H22ClNO4 — CID 29445600

IUPAC(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H22ClNO4/c1-34-22-12-9-19(10-13-22)26(31)16-28(33)24-15-21(29)11-14-25(24)30(27(28)32)17-20-7-4-6-18-5-2-3-8-23(18)20/h2-15,33H,16-17H2,1H3/t28-/m0/s1
InChIKeyHUZCNPVVUDCKTR-NDEPHWFRSA-N
MW471.94 g/mol
LogP5.51
Rot. Bonds6

About (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one

(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one (PubChem CID 29445600) has the molecular formula C28H22ClNO4 and a molecular weight of 471.94 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
PubChem CID29445600
Molecular FormulaC28H22ClNO4
Molecular Weight471.94 g/mol
Exact Mass471.12
IUPAC Name(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H22ClNO4/c1-34-22-12-9-19(10-13-22)26(31)16-28(33)24-15-21(29)11-14-25(24)30(27(28)32)17-20-7-4-6-18-5-2-3-8-23(18)20/h2-15,33H,16-17H2,1H3/t28-/m0/s1
InChIKeyHUZCNPVVUDCKTR-NDEPHWFRSA-N
XLogP5.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1216240
5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17077683
(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1257557
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 40875805
5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 4905991
(3R)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2243141
5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 4522231
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875833
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470
5-chloro-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3807529
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?
The IUPAC name of (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one (CID 29445600) is (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc32)cc1.
What is the InChIKey of (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?
The InChIKey is HUZCNPVVUDCKTR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22ClNO4/c1-34-22-12-9-19(10-13-22)26(31)16-28(33)24-15-21(29)11-14-25(24)30(27(28)32)17-20-7-4-6-18-5-2-3-8-23(18)20/h2-15,33H,16-17H2,1H3/t28-/m0/s1.
What are the key properties of (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one?
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one has a molecular weight of 471.94 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one is sourced from PubChem (CID 29445600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).