5-methoxy-1-[(3-nitrophenyl)methyl]indole

C16H14N2O3 — CID 116619348

IUPAC5-methoxy-1-[(3-nitrophenyl)methyl]indole
SMILESCOc1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O3/c1-21-15-5-6-16-13(10-15)7-8-17(16)11-12-3-2-4-14(9-12)18(19)20/h2-10H,11H2,1H3
InChIKeyWUQJYHCAAPGXSK-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.61
Rot. Bonds4

About 5-methoxy-1-[(3-nitrophenyl)methyl]indole

5-methoxy-1-[(3-nitrophenyl)methyl]indole (PubChem CID 116619348) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-methoxy-1-[(3-nitrophenyl)methyl]indole.

Molecular Properties

Compound Name5-methoxy-1-[(3-nitrophenyl)methyl]indole
PubChem CID116619348
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name5-methoxy-1-[(3-nitrophenyl)methyl]indole
SMILESCOc1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14N2O3/c1-21-15-5-6-16-13(10-15)7-8-17(16)11-12-3-2-4-14(9-12)18(19)20/h2-10H,11H2,1H3
InChIKeyWUQJYHCAAPGXSK-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]indazole
CID 15429052
1-[(3-methoxy-5-nitrophenyl)methyl]indole
CID 81159195
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
1-[(2-methoxyphenyl)methyl]-5-nitroindole
CID 116619235
5-bromo-1-[(3-methoxyphenyl)methyl]indole
CID 116619594
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
4,6-dichloro-1-[(3-nitrophenyl)methyl]indole
CID 103428182
2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline
CID 115557310
1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole
CID 22032965
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(3-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethoxy)indole
CID 175357552

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[(3-nitrophenyl)methyl]indole?
The IUPAC name of 5-methoxy-1-[(3-nitrophenyl)methyl]indole (CID 116619348) is 5-methoxy-1-[(3-nitrophenyl)methyl]indole.
What is the SMILES notation for 5-methoxy-1-[(3-nitrophenyl)methyl]indole?
The canonical SMILES for 5-methoxy-1-[(3-nitrophenyl)methyl]indole is COc1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-methoxy-1-[(3-nitrophenyl)methyl]indole?
The InChIKey is WUQJYHCAAPGXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-15-5-6-16-13(10-15)7-8-17(16)11-12-3-2-4-14(9-12)18(19)20/h2-10H,11H2,1H3.
What are the key properties of 5-methoxy-1-[(3-nitrophenyl)methyl]indole?
5-methoxy-1-[(3-nitrophenyl)methyl]indole 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 5-methoxy-1-[(3-nitrophenyl)methyl]indole is sourced from PubChem (CID 116619348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).