1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole

C17H13ClN2O2 — CID 896591

IUPAC1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole
SMILESO=[N+]([O-])/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C17H13ClN2O2/c18-15-7-5-13(6-8-15)11-19-12-14(9-10-20(21)22)16-3-1-2-4-17(16)19/h1-10,12H,11H2/b10-9+
InChIKeyXTVWWLOLKMTJML-MDZDMXLPSA-N
MW312.76 g/mol
LogP4.59
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole

1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole (PubChem CID 896591) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole
PubChem CID896591
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole
SMILESO=[N+]([O-])/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C17H13ClN2O2/c18-15-7-5-13(6-8-15)11-19-12-14(9-10-20(21)22)16-3-1-2-4-17(16)19/h1-10,12H,11H2/b10-9+
InChIKeyXTVWWLOLKMTJML-MDZDMXLPSA-N
XLogP4.59
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole (CID 896591) is 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole is O=[N+]([O-])/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
The InChIKey is XTVWWLOLKMTJML-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-15-7-5-13(6-8-15)11-19-12-14(9-10-20(21)22)16-3-1-2-4-17(16)19/h1-10,12H,11H2/b10-9+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole?
1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole has a molecular weight of 312.76 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(E)-2-nitroethenyl]indole is sourced from PubChem (CID 896591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).