(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one

C26H20N2O3 — CID 46845392

IUPAC(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@@]1(c1ccc2ccccc2c1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C26H20N2O3/c29-25-26(22-12-6-7-13-24(22)27-25,21-15-14-18-8-4-5-11-20(18)16-21)23(17-28(30)31)19-9-2-1-3-10-19/h1-16,23H,17H2,(H,27,29)/t23-,26-/m0/s1
InChIKeyBUQKIJIHUGYPRT-OZXSUGGESA-N
MW408.46 g/mol
LogP5.14
Rot. Bonds5

About (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one

(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one (PubChem CID 46845392) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
PubChem CID46845392
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@@]1(c1ccc2ccccc2c1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C26H20N2O3/c29-25-26(22-12-6-7-13-24(22)27-25,21-15-14-18-8-4-5-11-20(18)16-21)23(17-28(30)31)19-9-2-1-3-10-19/h1-16,23H,17H2,(H,27,29)/t23-,26-/m0/s1
InChIKeyBUQKIJIHUGYPRT-OZXSUGGESA-N
XLogP5.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.14
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

(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
CID 102104922
(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one
CID 46845521
(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
CID 142723581
(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
CID 102459662
(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
CID 71479510
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
CID 1107526
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-(1-nitropropan-2-yl)naphthalene
CID 67238437
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
CID 74429195
3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one
CID 2898239

Frequently Asked Questions

What is the IUPAC name of (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one?
The IUPAC name of (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one (CID 46845392) is (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one.
What is the SMILES notation for (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one?
The canonical SMILES for (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one is O=C1Nc2ccccc2[C@@]1(c1ccc2ccccc2c1)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one?
The InChIKey is BUQKIJIHUGYPRT-OZXSUGGESA-N. The full InChI is InChI=1S/C26H20N2O3/c29-25-26(22-12-6-7-13-24(22)27-25,21-15-14-18-8-4-5-11-20(18)16-21)23(17-28(30)31)19-9-2-1-3-10-19/h1-16,23H,17H2,(H,27,29)/t23-,26-/m0/s1.
What are the key properties of (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one?
(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one has a molecular weight of 408.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one is sourced from PubChem (CID 46845392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).