(S)-1H-indol-3-yl-(2-nitrophenyl)methanol

C15H12N2O3 — CID 101411008

IUPAC(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
SMILESO=[N+]([O-])c1ccccc1[C@@H](O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H12N2O3/c18-15(11-6-2-4-8-14(11)17(19)20)12-9-16-13-7-3-1-5-10(12)13/h1-9,15-16,18H/t15-/m1/s1
InChIKeyYNHKDFNYQQJEST-OAHLLOKOSA-N
MW268.27 g/mol
LogP3.16
Rot. Bonds3

About (S)-1H-indol-3-yl-(2-nitrophenyl)methanol

(S)-1H-indol-3-yl-(2-nitrophenyl)methanol (PubChem CID 101411008) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (S)-1H-indol-3-yl-(2-nitrophenyl)methanol.

Molecular Properties

Compound Name(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
PubChem CID101411008
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
SMILESO=[N+]([O-])c1ccccc1[C@@H](O)c1c[nH]c2ccccc12
InChIInChI=1S/C15H12N2O3/c18-15(11-6-2-4-8-14(11)17(19)20)12-9-16-13-7-3-1-5-10(12)13/h1-9,15-16,18H/t15-/m1/s1
InChIKeyYNHKDFNYQQJEST-OAHLLOKOSA-N
XLogP3.16
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
1H-indol-2-yl-(2-nitrophenyl)methanol
CID 71725879
(2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide
CID 177498748
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
(2-fluoro-3-pyridinyl)-(2-nitrophenyl)methanol
CID 12711118
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
5-fluoro-3-[2-nitro-1-(2-nitrophenyl)ethyl]-1H-indole
CID 46901323
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
CID 9112682
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
(R)-(2-nitrophenyl)-pyridin-2-ylmethanol
CID 98041201
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785

Frequently Asked Questions

What is the IUPAC name of (S)-1H-indol-3-yl-(2-nitrophenyl)methanol?
The IUPAC name of (S)-1H-indol-3-yl-(2-nitrophenyl)methanol (CID 101411008) is (S)-1H-indol-3-yl-(2-nitrophenyl)methanol.
What is the SMILES notation for (S)-1H-indol-3-yl-(2-nitrophenyl)methanol?
The canonical SMILES for (S)-1H-indol-3-yl-(2-nitrophenyl)methanol is O=[N+]([O-])c1ccccc1[C@@H](O)c1c[nH]c2ccccc12.
What is the InChIKey of (S)-1H-indol-3-yl-(2-nitrophenyl)methanol?
The InChIKey is YNHKDFNYQQJEST-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15(11-6-2-4-8-14(11)17(19)20)12-9-16-13-7-3-1-5-10(12)13/h1-9,15-16,18H/t15-/m1/s1.
What are the key properties of (S)-1H-indol-3-yl-(2-nitrophenyl)methanol?
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol has a molecular weight of 268.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1H-indol-3-yl-(2-nitrophenyl)methanol is sourced from PubChem (CID 101411008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).