(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one

C17H14N2O5 — CID 92502313

IUPAC(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1cccc2c1NC(=O)[C@]2(O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O5/c1-10-4-2-7-13-15(10)18-16(21)17(13,22)9-14(20)11-5-3-6-12(8-11)19(23)24/h2-8,22H,9H2,1H3,(H,18,21)/t17-/m0/s1
InChIKeyNQQZMQMJVAKPRJ-KRWDZBQOSA-N
MW326.31 g/mol
LogP2.32
Rot. Bonds4

About (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one

(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 92502313) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID92502313
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1cccc2c1NC(=O)[C@]2(O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O5/c1-10-4-2-7-13-15(10)18-16(21)17(13,22)9-14(20)11-5-3-6-12(8-11)19(23)24/h2-8,22H,9H2,1H3,(H,18,21)/t17-/m0/s1
InChIKeyNQQZMQMJVAKPRJ-KRWDZBQOSA-N
XLogP2.32
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 1421987
(3R)-3-hydroxy-7-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1H-indol-2-one
CID 796109
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 1265256
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620
(3S)-3-[2-(2-fluorophenyl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 124886760
3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 5127142
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 7281198
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1316626
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 46360616
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (CID 92502313) is (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is Cc1cccc2c1NC(=O)[C@]2(O)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is NQQZMQMJVAKPRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-10-4-2-7-13-15(10)18-16(21)17(13,22)9-14(20)11-5-3-6-12(8-11)19(23)24/h2-8,22H,9H2,1H3,(H,18,21)/t17-/m0/s1.
What are the key properties of (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 326.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 92502313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).