6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole

C17H12BrClN2 — CID 129127438

IUPAC6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole
SMILESCc1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H12BrClN2/c1-9-13-4-2-11(18)8-15(13)21-17(9)16-7-10-6-12(19)3-5-14(10)20-16/h2-8,20-21H,1H3
InChIKeyLBFVFQPBZGNNNJ-UHFFFAOYSA-N
MW359.65 g/mol
LogP6.04
Rot. Bonds1

About 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole

6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole (PubChem CID 129127438) has the molecular formula C17H12BrClN2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole.

Molecular Properties

Compound Name6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole
PubChem CID129127438
Molecular FormulaC17H12BrClN2
Molecular Weight359.65 g/mol
Exact Mass357.99
IUPAC Name6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole
SMILESCc1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C17H12BrClN2/c1-9-13-4-2-11(18)8-15(13)21-17(9)16-7-10-6-12(19)3-5-14(10)20-16/h2-8,20-21H,1H3
InChIKeyLBFVFQPBZGNNNJ-UHFFFAOYSA-N
XLogP6.04
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.65
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole?
The IUPAC name of 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole (CID 129127438) is 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole.
What is the SMILES notation for 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole?
The canonical SMILES for 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole is Cc1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole?
The InChIKey is LBFVFQPBZGNNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2/c1-9-13-4-2-11(18)8-15(13)21-17(9)16-7-10-6-12(19)3-5-14(10)20-16/h2-8,20-21H,1H3.
What are the key properties of 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole?
6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole has a molecular weight of 359.65 g/mol, XLogP of 6.04, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole is sourced from PubChem (CID 129127438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).