2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde

C16H11BrClNO — CID 166666738

IUPAC2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde
SMILESCc1c(Br)cccc1-c1cc2cc(C=O)cc(Cl)c2[nH]1
InChIInChI=1S/C16H11BrClNO/c1-9-12(3-2-4-13(9)17)15-7-11-5-10(8-20)6-14(18)16(11)19-15/h2-8,19H,1H3
InChIKeyZAPRDYYYDNLBDS-UHFFFAOYSA-N
MW348.63 g/mol
LogP5.37
Rot. Bonds2

About 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde

2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde (PubChem CID 166666738) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde
PubChem CID166666738
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde
SMILESCc1c(Br)cccc1-c1cc2cc(C=O)cc(Cl)c2[nH]1
InChIInChI=1S/C16H11BrClNO/c1-9-12(3-2-4-13(9)17)15-7-11-5-10(8-20)6-14(18)16(11)19-15/h2-8,19H,1H3
InChIKeyZAPRDYYYDNLBDS-UHFFFAOYSA-N
XLogP5.37
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde (CID 166666738) is 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde is Cc1c(Br)cccc1-c1cc2cc(C=O)cc(Cl)c2[nH]1.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde?
The InChIKey is ZAPRDYYYDNLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c1-9-12(3-2-4-13(9)17)15-7-11-5-10(8-20)6-14(18)16(11)19-15/h2-8,19H,1H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde?
2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde has a molecular weight of 348.63 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-7-chloro-1H-indole-5-carbaldehyde is sourced from PubChem (CID 166666738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).