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

C16H12BrNO — CID 3707211

IUPAC7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
SMILESCc1cccc(-c2[nH]c3c(Br)cccc3c2C=O)c1
InChIInChI=1S/C16H12BrNO/c1-10-4-2-5-11(8-10)15-13(9-19)12-6-3-7-14(17)16(12)18-15/h2-9,18H,1H3
InChIKeyKXPNRCLERKZQDZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.72
Rot. Bonds2

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

7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde (PubChem CID 3707211) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
PubChem CID3707211
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
SMILESCc1cccc(-c2[nH]c3c(Br)cccc3c2C=O)c1
InChIInChI=1S/C16H12BrNO/c1-10-4-2-5-11(8-10)15-13(9-19)12-6-3-7-14(17)16(12)18-15/h2-9,18H,1H3
InChIKeyKXPNRCLERKZQDZ-UHFFFAOYSA-N
XLogP4.72
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.72
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 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde (CID 3707211) is 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde is Cc1cccc(-c2[nH]c3c(Br)cccc3c2C=O)c1.
What is the InChIKey of 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The InChIKey is KXPNRCLERKZQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-10-4-2-5-11(8-10)15-13(9-19)12-6-3-7-14(17)16(12)18-15/h2-9,18H,1H3.
What are the key properties of 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde has a molecular weight of 314.18 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(3-methylphenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3707211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).