1-[(4-bromophenyl)methyl]indole-3-carbaldehyde

C16H12BrNO — CID 699438

IUPAC1-[(4-bromophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C16H12BrNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
InChIKeyBQCRUIDKXQZWMN-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.26
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde

1-[(4-bromophenyl)methyl]indole-3-carbaldehyde (PubChem CID 699438) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]indole-3-carbaldehyde
PubChem CID699438
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name1-[(4-bromophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C16H12BrNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
InChIKeyBQCRUIDKXQZWMN-UHFFFAOYSA-N
XLogP4.26
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

AM-694
CID 9889172
1-methoxy-1H-indole-3-carbaldehyde
CID 398554
1H-Indole-3-carboxaldehyde, 1-methyl-2-phenyl-
CID 74468
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 11616723
1-Methyl-1H-indole-3-carbaldehyde
CID 87894
Jwh-167
CID 44397502
Oncrasin 1
CID 872445
1-(4-methylbenzyl)-1H-indole-3-carbaldehyde
CID 775565
1-benzyl-1H-indole-3-carbaldehyde
CID 262104
1-[(3-Fluorophenyl)methyl]-1H-indole-3-carboxaldehyde
CID 716281
5-fluoro-1-methyl-1H-indole-3-carbaldehyde
CID 1382009
6-Bromoindole-3-carbaldehyde
CID 2794830

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde?
The IUPAC name of 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde (CID 699438) is 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde is O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde?
The InChIKey is BQCRUIDKXQZWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2.
What are the key properties of 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde?
1-[(4-bromophenyl)methyl]indole-3-carbaldehyde has a molecular weight of 314.18 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]indole-3-carbaldehyde is sourced from PubChem (CID 699438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).