(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one

C29H28N2O5 — CID 40823335

IUPAC(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H28N2O5/c32-27(23-14-12-22(13-15-23)21-6-2-1-3-7-21)18-29(34)25-8-4-5-9-26(25)30(28(29)33)19-20-10-16-24(17-11-20)31(35)36/h4-5,8-17,21,34H,1-3,6-7,18-19H2/t29-/m1/s1
InChIKeyNZYZIHXOSAEVDR-GDLZYMKVSA-N
MW484.55 g/mol
LogP5.65
Rot. Bonds7

About (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one

(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one (PubChem CID 40823335) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
PubChem CID40823335
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H28N2O5/c32-27(23-14-12-22(13-15-23)21-6-2-1-3-7-21)18-29(34)25-8-4-5-9-26(25)30(28(29)33)19-20-10-16-24(17-11-20)31(35)36/h4-5,8-17,21,34H,1-3,6-7,18-19H2/t29-/m1/s1
InChIKeyNZYZIHXOSAEVDR-GDLZYMKVSA-N
XLogP5.65
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588490
(3R)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588493
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
CID 7353308
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088485
(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
(3S)-1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-3-hydroxyindol-2-one
CID 72697986

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one?
The IUPAC name of (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one (CID 40823335) is (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one?
The InChIKey is NZYZIHXOSAEVDR-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-27(23-14-12-22(13-15-23)21-6-2-1-3-7-21)18-29(34)25-8-4-5-9-26(25)30(28(29)33)19-20-10-16-24(17-11-20)31(35)36/h4-5,8-17,21,34H,1-3,6-7,18-19H2/t29-/m1/s1.
What are the key properties of (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one?
(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one has a molecular weight of 484.55 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one is sourced from PubChem (CID 40823335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).