(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one

C27H22N2O3S — CID 102104922

IUPAC(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(SCc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O3S/c30-26-27(23-12-6-7-13-25(23)28-26,33-18-19-8-2-1-3-9-19)24(17-29(31)32)22-15-14-20-10-4-5-11-21(20)16-22/h1-16,24H,17-18H2,(H,28,30)/t24-,27+/m1/s1
InChIKeyGBYVKSIWRKIOHJ-SQHAQQRYSA-N
MW454.55 g/mol
LogP5.98
Rot. Bonds7

About (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one

(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one (PubChem CID 102104922) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
PubChem CID102104922
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(SCc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O3S/c30-26-27(23-12-6-7-13-25(23)28-26,33-18-19-8-2-1-3-9-19)24(17-29(31)32)22-15-14-20-10-4-5-11-21(20)16-22/h1-16,24H,17-18H2,(H,28,30)/t24-,27+/m1/s1
InChIKeyGBYVKSIWRKIOHJ-SQHAQQRYSA-N
XLogP5.98
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-(1-nitropropan-2-yl)naphthalene
CID 67238437
(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
CID 142723581
(3R)-3-[(1S)-1-(3-bromophenyl)-2-nitroethyl]-3-chloro-1H-indol-2-one
CID 71479510
(3R)-3-chloro-3-[(1S)-1-(3-methylphenyl)-2-nitroethyl]-1H-indol-2-one
CID 102459662
(3S)-3-[(2S)-4-methyl-1-nitropentan-2-yl]-3-phenyl-1H-indol-2-one
CID 46845521
3-naphthalen-2-yl-4-nitrobutanal
CID 74350095
3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal
CID 101485512
(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
CID 101234159
4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol
CID 132503468
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
3-hydroxy-3-(1-nitropropyl)-1H-indol-2-one
CID 2898239

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one?
The IUPAC name of (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one (CID 102104922) is (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one.
What is the SMILES notation for (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one?
The canonical SMILES for (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one is O=C1Nc2ccccc2[C@]1(SCc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one?
The InChIKey is GBYVKSIWRKIOHJ-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c30-26-27(23-12-6-7-13-25(23)28-26,33-18-19-8-2-1-3-9-19)24(17-29(31)32)22-15-14-20-10-4-5-11-21(20)16-22/h1-16,24H,17-18H2,(H,28,30)/t24-,27+/m1/s1.
What are the key properties of (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one?
(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one has a molecular weight of 454.55 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one is sourced from PubChem (CID 102104922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).