1-[(3-methylphenyl)methyl]-6-nitroindole

C16H14N2O2 — CID 116620954

IUPAC1-[(3-methylphenyl)methyl]-6-nitroindole
SMILESCc1cccc(Cn2ccc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C16H14N2O2/c1-12-3-2-4-13(9-12)11-17-8-7-14-5-6-15(18(19)20)10-16(14)17/h2-10H,11H2,1H3
InChIKeyPRCPORACLHBVFX-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.91
Rot. Bonds3

About 1-[(3-methylphenyl)methyl]-6-nitroindole

1-[(3-methylphenyl)methyl]-6-nitroindole (PubChem CID 116620954) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-6-nitroindole.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-6-nitroindole
PubChem CID116620954
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name1-[(3-methylphenyl)methyl]-6-nitroindole
SMILESCc1cccc(Cn2ccc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C16H14N2O2/c1-12-3-2-4-13(9-12)11-17-8-7-14-5-6-15(18(19)20)10-16(14)17/h2-10H,11H2,1H3
InChIKeyPRCPORACLHBVFX-UHFFFAOYSA-N
XLogP3.91
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
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

1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
CID 116620956
1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
CID 103041484
6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole
CID 116621070
3-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546598
1-but-2-ynyl-6-nitroindole
CID 116620986
1-(3-methylbutyl)-6-nitroindole
CID 116621059
5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 116621104

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-6-nitroindole?
The IUPAC name of 1-[(3-methylphenyl)methyl]-6-nitroindole (CID 116620954) is 1-[(3-methylphenyl)methyl]-6-nitroindole.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-6-nitroindole?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-6-nitroindole is Cc1cccc(Cn2ccc3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-6-nitroindole?
The InChIKey is PRCPORACLHBVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-12-3-2-4-13(9-12)11-17-8-7-14-5-6-15(18(19)20)10-16(14)17/h2-10H,11H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-6-nitroindole?
1-[(3-methylphenyl)methyl]-6-nitroindole has a molecular weight of 266.30 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-6-nitroindole is sourced from PubChem (CID 116620954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).