5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole

C15H10BrClN2O2 — CID 116619539

IUPAC5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
SMILESO=[N+]([O-])c1cc(Cl)ccc1Cn1ccc2cc(Br)ccc21
InChIInChI=1S/C15H10BrClN2O2/c16-12-2-4-14-10(7-12)5-6-18(14)9-11-1-3-13(17)8-15(11)19(20)21/h1-8H,9H2
InChIKeyOGVBDYYFEACXJJ-UHFFFAOYSA-N
MW365.61 g/mol
LogP5.01
Rot. Bonds3

About 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole

5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole (PubChem CID 116619539) has the molecular formula C15H10BrClN2O2 and a molecular weight of 365.61 g/mol. Its IUPAC name is 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole.

Molecular Properties

Compound Name5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
PubChem CID116619539
Molecular FormulaC15H10BrClN2O2
Molecular Weight365.61 g/mol
Exact Mass363.96
IUPAC Name5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
SMILESO=[N+]([O-])c1cc(Cl)ccc1Cn1ccc2cc(Br)ccc21
InChIInChI=1S/C15H10BrClN2O2/c16-12-2-4-14-10(7-12)5-6-18(14)9-11-1-3-13(17)8-15(11)19(20)21/h1-8H,9H2
InChIKeyOGVBDYYFEACXJJ-UHFFFAOYSA-N
XLogP5.01
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 55.01
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-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686
[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 66398888
1-[(4-bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindole
CID 67964828
5-bromo-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 102620287
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041480
6-bromo-1-[(2-chloro-6-nitrophenyl)methyl]indole
CID 116621911
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048987
1-[(2-nitrophenyl)methyl]indole-5-carbaldehyde
CID 102910453
5-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116619662
1-bromo-4-chloro-2-nitrobenzene
CID 2794904

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole?
The IUPAC name of 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole (CID 116619539) is 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole.
What is the SMILES notation for 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole?
The canonical SMILES for 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole is O=[N+]([O-])c1cc(Cl)ccc1Cn1ccc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole?
The InChIKey is OGVBDYYFEACXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O2/c16-12-2-4-14-10(7-12)5-6-18(14)9-11-1-3-13(17)8-15(11)19(20)21/h1-8H,9H2.
What are the key properties of 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole?
5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole has a molecular weight of 365.61 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole is sourced from PubChem (CID 116619539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).