1-benzyl-4-chloro-5-(2-nitrophenyl)indole

C21H15ClN2O2 — CID 90257455

IUPAC1-benzyl-4-chloro-5-(2-nitrophenyl)indole
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(ccn2Cc2ccccc2)c1Cl
InChIInChI=1S/C21H15ClN2O2/c22-21-17(16-8-4-5-9-20(16)24(25)26)10-11-19-18(21)12-13-23(19)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyBRFHPKBIOZXHFC-UHFFFAOYSA-N
MW362.82 g/mol
LogP5.92
Rot. Bonds4

About 1-benzyl-4-chloro-5-(2-nitrophenyl)indole

1-benzyl-4-chloro-5-(2-nitrophenyl)indole (PubChem CID 90257455) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 1-benzyl-4-chloro-5-(2-nitrophenyl)indole.

Molecular Properties

Compound Name1-benzyl-4-chloro-5-(2-nitrophenyl)indole
PubChem CID90257455
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Name1-benzyl-4-chloro-5-(2-nitrophenyl)indole
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(ccn2Cc2ccccc2)c1Cl
InChIInChI=1S/C21H15ClN2O2/c22-21-17(16-8-4-5-9-20(16)24(25)26)10-11-19-18(21)12-13-23(19)14-15-6-2-1-3-7-15/h1-13H,14H2
InChIKeyBRFHPKBIOZXHFC-UHFFFAOYSA-N
XLogP5.92
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.92
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-chlorophenyl)methyl]-4-nitroindole
CID 115635423
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
1-[(3,4-difluorophenyl)methyl]-4-nitroindole
CID 115651045
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-nitroaniline
CID 133324452
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
4,6-dichloro-1-[(3-nitrophenyl)methyl]indole
CID 103428182
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
CID 115635429
4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-5-(2-nitrophenyl)indole?
The IUPAC name of 1-benzyl-4-chloro-5-(2-nitrophenyl)indole (CID 90257455) is 1-benzyl-4-chloro-5-(2-nitrophenyl)indole.
What is the SMILES notation for 1-benzyl-4-chloro-5-(2-nitrophenyl)indole?
The canonical SMILES for 1-benzyl-4-chloro-5-(2-nitrophenyl)indole is O=[N+]([O-])c1ccccc1-c1ccc2c(ccn2Cc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-4-chloro-5-(2-nitrophenyl)indole?
The InChIKey is BRFHPKBIOZXHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2/c22-21-17(16-8-4-5-9-20(16)24(25)26)10-11-19-18(21)12-13-23(19)14-15-6-2-1-3-7-15/h1-13H,14H2.
What are the key properties of 1-benzyl-4-chloro-5-(2-nitrophenyl)indole?
1-benzyl-4-chloro-5-(2-nitrophenyl)indole has a molecular weight of 362.82 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-5-(2-nitrophenyl)indole is sourced from PubChem (CID 90257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).