(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one

C20H22N2O3 — CID 46845521

IUPAC(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one
SMILESCC(C)C[C@H](C[N+](=O)[O-])[C@@]1(c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H22N2O3/c1-14(2)12-16(13-22(24)25)20(15-8-4-3-5-9-15)17-10-6-7-11-18(17)21-19(20)23/h3-11,14,16H,12-13H2,1-2H3,(H,21,23)/t16-,20-/m1/s1
InChIKeyIOTUIYPTFMGEDY-OXQOHEQNSA-N
MW338.41 g/mol
LogP3.86
Rot. Bonds6

About (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one

(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one (PubChem CID 46845521) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one
PubChem CID46845521
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one
SMILESCC(C)C[C@H](C[N+](=O)[O-])[C@@]1(c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H22N2O3/c1-14(2)12-16(13-22(24)25)20(15-8-4-3-5-9-15)17-10-6-7-11-18(17)21-19(20)23/h3-11,14,16H,12-13H2,1-2H3,(H,21,23)/t16-,20-/m1/s1
InChIKeyIOTUIYPTFMGEDY-OXQOHEQNSA-N
XLogP3.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
CID 46845392
(3R)-3-nitro-3-phenyl-1H-indol-2-one
CID 164681238
3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one
CID 2898239
(3S)-3-methyl-3-phenyl-1H-indol-2-one
CID 102419408
(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
CID 102459662
(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
CID 142723581
(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
CID 102104922
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
CID 71479510
3-ethyl-3-propan-2-yl-1H-indol-2-one
CID 45094674
3-butan-2-yl-3-methyl-1H-indol-2-one
CID 70850477
2-[(3S)-3-amino-2-oxo-1H-indol-3-yl]acetic acid
CID 134861638

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one?
The IUPAC name of (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one (CID 46845521) is (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one?
The canonical SMILES for (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one is CC(C)C[C@H](C[N+](=O)[O-])[C@@]1(c2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one?
The InChIKey is IOTUIYPTFMGEDY-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14(2)12-16(13-22(24)25)20(15-8-4-3-5-9-15)17-10-6-7-11-18(17)21-19(20)23/h3-11,14,16H,12-13H2,1-2H3,(H,21,23)/t16-,20-/m1/s1.
What are the key properties of (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one?
(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one has a molecular weight of 338.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one is sourced from PubChem (CID 46845521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).