(1-methyl-5-nitro-3-phenylindol-2-yl)methanol

C16H14N2O3 — CID 752812

IUPAC(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
SMILESCn1c(CO)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
InChIKeyGNJUKVGDCUKDLF-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.25
Rot. Bonds3

About (1-methyl-5-nitro-3-phenylindol-2-yl)methanol

(1-methyl-5-nitro-3-phenylindol-2-yl)methanol (PubChem CID 752812) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (1-methyl-5-nitro-3-phenylindol-2-yl)methanol.

Molecular Properties

Compound Name(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
PubChem CID752812
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
SMILESCn1c(CO)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
InChIKeyGNJUKVGDCUKDLF-UHFFFAOYSA-N
XLogP3.25
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.25
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

N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
CID 13071415
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 71148613
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376
4-methyl-7-nitro-1-phenylspiro[cyclopenta[b]indole-3,9'-fluorene]
CID 71514633
diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
CID 2056684
9-benzyl-3,6-dinitrocarbazole
CID 5059102
(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056685
(2S)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056683

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-nitro-3-phenylindol-2-yl)methanol?
The IUPAC name of (1-methyl-5-nitro-3-phenylindol-2-yl)methanol (CID 752812) is (1-methyl-5-nitro-3-phenylindol-2-yl)methanol.
What is the SMILES notation for (1-methyl-5-nitro-3-phenylindol-2-yl)methanol?
The canonical SMILES for (1-methyl-5-nitro-3-phenylindol-2-yl)methanol is Cn1c(CO)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (1-methyl-5-nitro-3-phenylindol-2-yl)methanol?
The InChIKey is GNJUKVGDCUKDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3.
What are the key properties of (1-methyl-5-nitro-3-phenylindol-2-yl)methanol?
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol has a molecular weight of 282.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-nitro-3-phenylindol-2-yl)methanol is sourced from PubChem (CID 752812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).