1H-indole-4-carbonyl bromide

C9H6BrNO — CID 175285982

IUPAC1H-indole-4-carbonyl bromide
SMILESO=C(Br)c1cccc2[nH]ccc12
InChIInChI=1S/C9H6BrNO/c10-9(12)7-2-1-3-8-6(7)4-5-11-8/h1-5,11H
InChIKeyXRTRRSKMZOWNBN-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.70
Rot. Bonds1

About 1H-indole-4-carbonyl bromide

1H-indole-4-carbonyl bromide (PubChem CID 175285982) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 1H-indole-4-carbonyl bromide.

Molecular Properties

Compound Name1H-indole-4-carbonyl bromide
PubChem CID175285982
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name1H-indole-4-carbonyl bromide
SMILESO=C(Br)c1cccc2[nH]ccc12
InChIInChI=1S/C9H6BrNO/c10-9(12)7-2-1-3-8-6(7)4-5-11-8/h1-5,11H
InChIKeyXRTRRSKMZOWNBN-UHFFFAOYSA-N
XLogP2.70
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

1H-indole-4-carboxylate
CID 6951562
1H-indole-4-carbohydrazide
CID 43316644
1-(1H-indol-4-yl)prop-2-en-1-one
CID 13333007
N-cyclopentyl-1H-indole-4-carboxamide
CID 43582325
azepan-1-yl(1H-indol-4-yl)methanone
CID 43582350
tert-butyl 1H-indole-4-carboxylate
CID 11206721
1H-indol-4-ol
CID 102220556
N-(2,6-dichlorophenyl)-1H-indole-4-carboxamide
CID 65499059
N-(2-hydroxycyclohexyl)-1H-indole-4-carboxamide
CID 62366462
(3-aminoazetidin-1-yl)-(1H-indol-4-yl)methanone
CID 65245171
(4-methoxyphenyl) 1H-indole-4-carboxylate
CID 150869217
N,N-bis(cyanomethyl)-1H-indole-4-carboxamide
CID 43582545

Frequently Asked Questions

What is the IUPAC name of 1H-indole-4-carbonyl bromide?
The IUPAC name of 1H-indole-4-carbonyl bromide (CID 175285982) is 1H-indole-4-carbonyl bromide.
What is the SMILES notation for 1H-indole-4-carbonyl bromide?
The canonical SMILES for 1H-indole-4-carbonyl bromide is O=C(Br)c1cccc2[nH]ccc12.
What is the InChIKey of 1H-indole-4-carbonyl bromide?
The InChIKey is XRTRRSKMZOWNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-9(12)7-2-1-3-8-6(7)4-5-11-8/h1-5,11H.
What are the key properties of 1H-indole-4-carbonyl bromide?
1H-indole-4-carbonyl bromide has a molecular weight of 224.06 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-4-carbonyl bromide is sourced from PubChem (CID 175285982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).