1-(4-bromobutyl)-2-methylindole

C13H16BrN — CID 14785376

IUPAC1-(4-bromobutyl)-2-methylindole
SMILESCc1cc2ccccc2n1CCCCBr
InChIInChI=1S/C13H16BrN/c1-11-10-12-6-2-3-7-13(12)15(11)9-5-4-8-14/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyKWVLAEDCSIZXTF-UHFFFAOYSA-N
MW266.18 g/mol
LogP4.12
Rot. Bonds4

About 1-(4-bromobutyl)-2-methylindole

1-(4-bromobutyl)-2-methylindole (PubChem CID 14785376) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 1-(4-bromobutyl)-2-methylindole.

Molecular Properties

Compound Name1-(4-bromobutyl)-2-methylindole
PubChem CID14785376
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name1-(4-bromobutyl)-2-methylindole
SMILESCc1cc2ccccc2n1CCCCBr
InChIInChI=1S/C13H16BrN/c1-11-10-12-6-2-3-7-13(12)15(11)9-5-4-8-14/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyKWVLAEDCSIZXTF-UHFFFAOYSA-N
XLogP4.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-2-methylindole?
The IUPAC name of 1-(4-bromobutyl)-2-methylindole (CID 14785376) is 1-(4-bromobutyl)-2-methylindole.
What is the SMILES notation for 1-(4-bromobutyl)-2-methylindole?
The canonical SMILES for 1-(4-bromobutyl)-2-methylindole is Cc1cc2ccccc2n1CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)-2-methylindole?
The InChIKey is KWVLAEDCSIZXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-11-10-12-6-2-3-7-13(12)15(11)9-5-4-8-14/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of 1-(4-bromobutyl)-2-methylindole?
1-(4-bromobutyl)-2-methylindole has a molecular weight of 266.18 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-2-methylindole is sourced from PubChem (CID 14785376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).