1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole

C22H26BrNO — CID 15925636

IUPAC1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole
SMILESCOc1ccc(-c2c(C)c3ccccc3n2CCCCCCBr)cc1
InChIInChI=1S/C22H26BrNO/c1-17-20-9-5-6-10-21(20)24(16-8-4-3-7-15-23)22(17)18-11-13-19(25-2)14-12-18/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3
InChIKeyQDXLCMWOSZQCKD-UHFFFAOYSA-N
MW400.36 g/mol
LogP6.58
Rot. Bonds8

About 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole

1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole (PubChem CID 15925636) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole.

Molecular Properties

Compound Name1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole
PubChem CID15925636
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole
SMILESCOc1ccc(-c2c(C)c3ccccc3n2CCCCCCBr)cc1
InChIInChI=1S/C22H26BrNO/c1-17-20-9-5-6-10-21(20)24(16-8-4-3-7-15-23)22(17)18-11-13-19(25-2)14-12-18/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3
InChIKeyQDXLCMWOSZQCKD-UHFFFAOYSA-N
XLogP6.58
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole?
The IUPAC name of 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole (CID 15925636) is 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole.
What is the SMILES notation for 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole?
The canonical SMILES for 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole is COc1ccc(-c2c(C)c3ccccc3n2CCCCCCBr)cc1.
What is the InChIKey of 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole?
The InChIKey is QDXLCMWOSZQCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO/c1-17-20-9-5-6-10-21(20)24(16-8-4-3-7-15-23)22(17)18-11-13-19(25-2)14-12-18/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3.
What are the key properties of 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole?
1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole has a molecular weight of 400.36 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole is sourced from PubChem (CID 15925636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).