3-(2-butylhexyl)-3H-indole

C18H27N — CID 155076181

IUPAC3-(2-butylhexyl)-3H-indole
SMILESCCCCC(CCCC)CC1C=Nc2ccccc21
InChIInChI=1S/C18H27N/c1-3-5-9-15(10-6-4-2)13-16-14-19-18-12-8-7-11-17(16)18/h7-8,11-12,14-16H,3-6,9-10,13H2,1-2H3
InChIKeySVVLTPQCMVQKMR-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.87
Rot. Bonds8

About 3-(2-butylhexyl)-3H-indole

3-(2-butylhexyl)-3H-indole (PubChem CID 155076181) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-(2-butylhexyl)-3H-indole.

Molecular Properties

Compound Name3-(2-butylhexyl)-3H-indole
PubChem CID155076181
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name3-(2-butylhexyl)-3H-indole
SMILESCCCCC(CCCC)CC1C=Nc2ccccc21
InChIInChI=1S/C18H27N/c1-3-5-9-15(10-6-4-2)13-16-14-19-18-12-8-7-11-17(16)18/h7-8,11-12,14-16H,3-6,9-10,13H2,1-2H3
InChIKeySVVLTPQCMVQKMR-UHFFFAOYSA-N
XLogP5.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(3S)-3-methyl-3H-indole
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Frequently Asked Questions

What is the IUPAC name of 3-(2-butylhexyl)-3H-indole?
The IUPAC name of 3-(2-butylhexyl)-3H-indole (CID 155076181) is 3-(2-butylhexyl)-3H-indole.
What is the SMILES notation for 3-(2-butylhexyl)-3H-indole?
The canonical SMILES for 3-(2-butylhexyl)-3H-indole is CCCCC(CCCC)CC1C=Nc2ccccc21.
What is the InChIKey of 3-(2-butylhexyl)-3H-indole?
The InChIKey is SVVLTPQCMVQKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-3-5-9-15(10-6-4-2)13-16-14-19-18-12-8-7-11-17(16)18/h7-8,11-12,14-16H,3-6,9-10,13H2,1-2H3.
What are the key properties of 3-(2-butylhexyl)-3H-indole?
3-(2-butylhexyl)-3H-indole has a molecular weight of 257.42 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylhexyl)-3H-indole is sourced from PubChem (CID 155076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).