3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole

C16H27N — CID 123545015

IUPAC3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole
SMILESCC(C)CCCC1N=C2C=CCCC2C1(C)C
InChIInChI=1S/C16H27N/c1-12(2)8-7-11-15-16(3,4)13-9-5-6-10-14(13)17-15/h6,10,12-13,15H,5,7-9,11H2,1-4H3
InChIKeyGYYINKCFGHSNOX-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.63
Rot. Bonds4

About 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole

3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole (PubChem CID 123545015) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole
PubChem CID123545015
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole
SMILESCC(C)CCCC1N=C2C=CCCC2C1(C)C
InChIInChI=1S/C16H27N/c1-12(2)8-7-11-15-16(3,4)13-9-5-6-10-14(13)17-15/h6,10,12-13,15H,5,7-9,11H2,1-4H3
InChIKeyGYYINKCFGHSNOX-UHFFFAOYSA-N
XLogP4.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 6445873
CID 6445873
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
(3aR,9aS,9bS)-6,9a-dimethyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
CID 134983011
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
5-[(E)-but-1-enyl]-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
CID 162980508
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
(3aS,9aR,9bR)-6,9a-dimethyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
CID 10965517
5-[(2E)-1-tricyclo[9.2.2.02,10]pentadeca-2,12,14-trienyl]-3,4-dihydro-2H-pyrrole
CID 15920836
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
6-tert-butyl-5-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine
CID 20752812
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole?
The IUPAC name of 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole (CID 123545015) is 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole.
What is the SMILES notation for 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole?
The canonical SMILES for 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole is CC(C)CCCC1N=C2C=CCCC2C1(C)C.
What is the InChIKey of 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole?
The InChIKey is GYYINKCFGHSNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-12(2)8-7-11-15-16(3,4)13-9-5-6-10-14(13)17-15/h6,10,12-13,15H,5,7-9,11H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole?
3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole has a molecular weight of 233.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-methylpentyl)-2,3a,4,5-tetrahydroindole is sourced from PubChem (CID 123545015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).