1-[(2-methoxyphenyl)methyl]-5-nitroindole

C16H14N2O3 — CID 116619235

IUPAC1-[(2-methoxyphenyl)methyl]-5-nitroindole
SMILESCOc1ccccc1Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N2O3/c1-21-16-5-3-2-4-13(16)11-17-9-8-12-10-14(18(19)20)6-7-15(12)17/h2-10H,11H2,1H3
InChIKeySQVHHHBETBRRBJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.61
Rot. Bonds4

About 1-[(2-methoxyphenyl)methyl]-5-nitroindole

1-[(2-methoxyphenyl)methyl]-5-nitroindole (PubChem CID 116619235) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-5-nitroindole.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-5-nitroindole
PubChem CID116619235
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-[(2-methoxyphenyl)methyl]-5-nitroindole
SMILESCOc1ccccc1Cn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N2O3/c1-21-16-5-3-2-4-13(16)11-17-9-8-12-10-14(18(19)20)6-7-15(12)17/h2-10H,11H2,1H3
InChIKeySQVHHHBETBRRBJ-UHFFFAOYSA-N
XLogP3.61
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
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

5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
1-[(3-methoxy-5-nitrophenyl)methyl]indole
CID 81159195
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
3-[(5-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640030
3-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43330846
2-[(4-hydroxy-2-methoxyphenyl)methyl]-7-nitroisoquinolin-1-one
CID 121384739
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
5-nitro-1-(3,4,5-trimethoxyphenyl)indole
CID 139938209
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
1-[(3-methylimidazol-4-yl)methyl]-5-nitroindole
CID 116619218

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-5-nitroindole?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-5-nitroindole (CID 116619235) is 1-[(2-methoxyphenyl)methyl]-5-nitroindole.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-5-nitroindole?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-5-nitroindole is COc1ccccc1Cn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-5-nitroindole?
The InChIKey is SQVHHHBETBRRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-16-5-3-2-4-13(16)11-17-9-8-12-10-14(18(19)20)6-7-15(12)17/h2-10H,11H2,1H3.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-5-nitroindole?
1-[(2-methoxyphenyl)methyl]-5-nitroindole has a molecular weight of 282.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-5-nitroindole is sourced from PubChem (CID 116619235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).