6-chloro-1-[(4-nitrophenyl)methyl]indole

C15H11ClN2O2 — CID 116620550

IUPAC6-chloro-1-[(4-nitrophenyl)methyl]indole
SMILESO=[N+]([O-])c1ccc(Cn2ccc3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H11ClN2O2/c16-13-4-3-12-7-8-17(15(12)9-13)10-11-1-5-14(6-2-11)18(19)20/h1-9H,10H2
InChIKeyDLSCKOYWLLDAQD-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.25
Rot. Bonds3

About 6-chloro-1-[(4-nitrophenyl)methyl]indole

6-chloro-1-[(4-nitrophenyl)methyl]indole (PubChem CID 116620550) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 6-chloro-1-[(4-nitrophenyl)methyl]indole.

Molecular Properties

Compound Name6-chloro-1-[(4-nitrophenyl)methyl]indole
PubChem CID116620550
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name6-chloro-1-[(4-nitrophenyl)methyl]indole
SMILESO=[N+]([O-])c1ccc(Cn2ccc3ccc(Cl)cc32)cc1
InChIInChI=1S/C15H11ClN2O2/c16-13-4-3-12-7-8-17(15(12)9-13)10-11-1-5-14(6-2-11)18(19)20/h1-9H,10H2
InChIKeyDLSCKOYWLLDAQD-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-nitrophenyl)methyl]indole?
The IUPAC name of 6-chloro-1-[(4-nitrophenyl)methyl]indole (CID 116620550) is 6-chloro-1-[(4-nitrophenyl)methyl]indole.
What is the SMILES notation for 6-chloro-1-[(4-nitrophenyl)methyl]indole?
The canonical SMILES for 6-chloro-1-[(4-nitrophenyl)methyl]indole is O=[N+]([O-])c1ccc(Cn2ccc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-1-[(4-nitrophenyl)methyl]indole?
The InChIKey is DLSCKOYWLLDAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-13-4-3-12-7-8-17(15(12)9-13)10-11-1-5-14(6-2-11)18(19)20/h1-9H,10H2.
What are the key properties of 6-chloro-1-[(4-nitrophenyl)methyl]indole?
6-chloro-1-[(4-nitrophenyl)methyl]indole 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 6-chloro-1-[(4-nitrophenyl)methyl]indole is sourced from PubChem (CID 116620550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).