3-(3-bromo-2-methylindol-1-yl)propanal

C12H12BrNO — CID 63038889

IUPAC3-(3-bromo-2-methylindol-1-yl)propanal
SMILESCc1c(Br)c2ccccc2n1CCC=O
InChIInChI=1S/C12H12BrNO/c1-9-12(13)10-5-2-3-6-11(10)14(9)7-4-8-15/h2-3,5-6,8H,4,7H2,1H3
InChIKeyNLPFCKMSJGQVCB-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.30
Rot. Bonds3

About 3-(3-bromo-2-methylindol-1-yl)propanal

3-(3-bromo-2-methylindol-1-yl)propanal (PubChem CID 63038889) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 3-(3-bromo-2-methylindol-1-yl)propanal.

Molecular Properties

Compound Name3-(3-bromo-2-methylindol-1-yl)propanal
PubChem CID63038889
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name3-(3-bromo-2-methylindol-1-yl)propanal
SMILESCc1c(Br)c2ccccc2n1CCC=O
InChIInChI=1S/C12H12BrNO/c1-9-12(13)10-5-2-3-6-11(10)14(9)7-4-8-15/h2-3,5-6,8H,4,7H2,1H3
InChIKeyNLPFCKMSJGQVCB-UHFFFAOYSA-N
XLogP3.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.30
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-(3-bromo-2-methylindol-1-yl)propanal?
The IUPAC name of 3-(3-bromo-2-methylindol-1-yl)propanal (CID 63038889) is 3-(3-bromo-2-methylindol-1-yl)propanal.
What is the SMILES notation for 3-(3-bromo-2-methylindol-1-yl)propanal?
The canonical SMILES for 3-(3-bromo-2-methylindol-1-yl)propanal is Cc1c(Br)c2ccccc2n1CCC=O.
What is the InChIKey of 3-(3-bromo-2-methylindol-1-yl)propanal?
The InChIKey is NLPFCKMSJGQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-9-12(13)10-5-2-3-6-11(10)14(9)7-4-8-15/h2-3,5-6,8H,4,7H2,1H3.
What are the key properties of 3-(3-bromo-2-methylindol-1-yl)propanal?
3-(3-bromo-2-methylindol-1-yl)propanal has a molecular weight of 266.14 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylindol-1-yl)propanal is sourced from PubChem (CID 63038889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).