1-[(3-chlorophenyl)methyl]-4-nitroindole

C15H11ClN2O2 — CID 115635423

IUPAC1-[(3-chlorophenyl)methyl]-4-nitroindole
SMILESO=[N+]([O-])c1cccc2c1ccn2Cc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN2O2/c16-12-4-1-3-11(9-12)10-17-8-7-13-14(17)5-2-6-15(13)18(19)20/h1-9H,10H2
InChIKeyANPDFCFVOSSVPW-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.25
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-4-nitroindole

1-[(3-chlorophenyl)methyl]-4-nitroindole (PubChem CID 115635423) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-nitroindole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-nitroindole
PubChem CID115635423
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name1-[(3-chlorophenyl)methyl]-4-nitroindole
SMILESO=[N+]([O-])c1cccc2c1ccn2Cc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN2O2/c16-12-4-1-3-11(9-12)10-17-8-7-13-14(17)5-2-6-15(13)18(19)20/h1-9H,10H2
InChIKeyANPDFCFVOSSVPW-UHFFFAOYSA-N
XLogP4.25
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 54.25
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-[(3,4-difluorophenyl)methyl]-4-nitroindole
CID 115651045
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
4-bromo-1-[(3-chlorophenyl)methyl]indole
CID 116626137
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
1-benzyl-4-chloro-5-(2-nitrophenyl)indole
CID 90257455
4,6-dichloro-1-[(3-nitrophenyl)methyl]indole
CID 103428182
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate
CID 174536272
4,6-dichloro-1-[(3-chlorophenyl)methyl]indol-5-ol
CID 139959943
4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
CID 115687971
1-(4-methylpentyl)-4-nitroindole
CID 116623453

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-nitroindole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-nitroindole (CID 115635423) is 1-[(3-chlorophenyl)methyl]-4-nitroindole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-nitroindole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-nitroindole is O=[N+]([O-])c1cccc2c1ccn2Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-nitroindole?
The InChIKey is ANPDFCFVOSSVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-12-4-1-3-11(9-12)10-17-8-7-13-14(17)5-2-6-15(13)18(19)20/h1-9H,10H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-nitroindole?
1-[(3-chlorophenyl)methyl]-4-nitroindole has a molecular weight of 286.72 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-nitroindole is sourced from PubChem (CID 115635423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).