6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde

C17H12Br2N2O — CID 157347826

IUPAC6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde
SMILESBrc1ccc2cc[nH]c2c1.O=Cc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C9H6BrNO.C8H6BrN/c10-7-1-2-8-6(5-12)4-11-9(8)3-7;9-7-2-1-6-3-4-10-8(6)5-7/h1-5,11H;1-5,10H
InChIKeyBHEJBTVUBDDELM-UHFFFAOYSA-N
MW420.10 g/mol
LogP5.67
Rot. Bonds1

About 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde

6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde (PubChem CID 157347826) has the molecular formula C17H12Br2N2O and a molecular weight of 420.10 g/mol. Its IUPAC name is 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde
PubChem CID157347826
Molecular FormulaC17H12Br2N2O
Molecular Weight420.10 g/mol
Exact Mass417.93
IUPAC Name6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde
SMILESBrc1ccc2cc[nH]c2c1.O=Cc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C9H6BrNO.C8H6BrN/c10-7-1-2-8-6(5-12)4-11-9(8)3-7;9-7-2-1-6-3-4-10-8(6)5-7/h1-5,11H;1-5,10H
InChIKeyBHEJBTVUBDDELM-UHFFFAOYSA-N
XLogP5.67
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.10
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-(3-bromoprop-1-enyl)-1H-indole
CID 169476751
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
6-chloro-1H-indole-3-carbaldehyde
CID 12614669
1,6-dibromonaphthalene-2-carbaldehyde
CID 88724899
6-bromo-1H-indol-3-ol;phosphoric acid
CID 135389689
6-bromo-3-[(1E,3E)-4-nitrobuta-1,3-dienyl]-1H-indole
CID 15416729
7-bromo-2-oxo-1H-quinoline-3-carbaldehyde
CID 22690268
3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 123915501
6-amino-1H-indole-4-carbaldehyde
CID 88910785
5-bromo-1H-indole-7-carbaldehyde
CID 82391883
3-(3-formyl-1H-indol-6-yl)prop-2-enenitrile
CID 169484117
2,2-dibromo-1-(6-bromo-1H-indol-3-yl)ethanone
CID 135045023

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde?
The IUPAC name of 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde (CID 157347826) is 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde.
What is the SMILES notation for 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde?
The canonical SMILES for 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde is Brc1ccc2cc[nH]c2c1.O=Cc1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde?
The InChIKey is BHEJBTVUBDDELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO.C8H6BrN/c10-7-1-2-8-6(5-12)4-11-9(8)3-7;9-7-2-1-6-3-4-10-8(6)5-7/h1-5,11H;1-5,10H.
What are the key properties of 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde?
6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde has a molecular weight of 420.10 g/mol, XLogP of 5.67, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde is sourced from PubChem (CID 157347826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).