3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde

C17H15BrClNO — CID 3865739

IUPAC3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde
SMILESCc1ccc(-n2c(C)c(Br)c3c2CCC(C=O)=C3Cl)cc1
InChIInChI=1S/C17H15BrClNO/c1-10-3-6-13(7-4-10)20-11(2)16(18)15-14(20)8-5-12(9-21)17(15)19/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyBGVQOLIYNSOCJA-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.95
Rot. Bonds2

About 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde

3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde (PubChem CID 3865739) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde.

Molecular Properties

Compound Name3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde
PubChem CID3865739
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde
SMILESCc1ccc(-n2c(C)c(Br)c3c2CCC(C=O)=C3Cl)cc1
InChIInChI=1S/C17H15BrClNO/c1-10-3-6-13(7-4-10)20-11(2)16(18)15-14(20)8-5-12(9-21)17(15)19/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyBGVQOLIYNSOCJA-UHFFFAOYSA-N
XLogP4.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde?
The IUPAC name of 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde (CID 3865739) is 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde.
What is the SMILES notation for 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde?
The canonical SMILES for 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde is Cc1ccc(-n2c(C)c(Br)c3c2CCC(C=O)=C3Cl)cc1.
What is the InChIKey of 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde?
The InChIKey is BGVQOLIYNSOCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-10-3-6-13(7-4-10)20-11(2)16(18)15-14(20)8-5-12(9-21)17(15)19/h3-4,6-7,9H,5,8H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde?
3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde has a molecular weight of 364.67 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde is sourced from PubChem (CID 3865739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).