1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole

C13H9BrN2O2S — CID 116621070

IUPAC1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole
SMILESO=[N+]([O-])c1ccc2ccn(Cc3sccc3Br)c2c1
InChIInChI=1S/C13H9BrN2O2S/c14-11-4-6-19-13(11)8-15-5-3-9-1-2-10(16(17)18)7-12(9)15/h1-7H,8H2
InChIKeyCOQVEQXAWKKBLA-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.42
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole

1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole (PubChem CID 116621070) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole
PubChem CID116621070
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole
SMILESO=[N+]([O-])c1ccc2ccn(Cc3sccc3Br)c2c1
InChIInChI=1S/C13H9BrN2O2S/c14-11-4-6-19-13(11)8-15-5-3-9-1-2-10(16(17)18)7-12(9)15/h1-7H,8H2
InChIKeyCOQVEQXAWKKBLA-UHFFFAOYSA-N
XLogP4.42
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-[(4-bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
CID 103041484
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
CID 116620956
1-but-2-ynyl-6-nitroindole
CID 116620986
1-(3-methylbutyl)-6-nitroindole
CID 116621059
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole (CID 116621070) is 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole is O=[N+]([O-])c1ccc2ccn(Cc3sccc3Br)c2c1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole?
The InChIKey is COQVEQXAWKKBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-11-4-6-19-13(11)8-15-5-3-9-1-2-10(16(17)18)7-12(9)15/h1-7H,8H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole?
1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole has a molecular weight of 337.20 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole is sourced from PubChem (CID 116621070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).