3-methyl-3,3a,4,5-tetrahydro-2H-indole

C9H13N — CID 123503203

IUPAC3-methyl-3,3a,4,5-tetrahydro-2H-indole
SMILESCC1CN=C2C=CCCC21
InChIInChI=1S/C9H13N/c1-7-6-10-9-5-3-2-4-8(7)9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyQEPOCZOHFIPGCP-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.04
Rot. Bonds

About 3-methyl-3,3a,4,5-tetrahydro-2H-indole

3-methyl-3,3a,4,5-tetrahydro-2H-indole (PubChem CID 123503203) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-methyl-3,3a,4,5-tetrahydro-2H-indole.

Molecular Properties

Compound Name3-methyl-3,3a,4,5-tetrahydro-2H-indole
PubChem CID123503203
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-methyl-3,3a,4,5-tetrahydro-2H-indole
SMILESCC1CN=C2C=CCCC21
InChIInChI=1S/C9H13N/c1-7-6-10-9-5-3-2-4-8(7)9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyQEPOCZOHFIPGCP-UHFFFAOYSA-N
XLogP2.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 101409054
CID 101409054
3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole
CID 162856209
2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
Tetrahydro 3h cyclopenta[c]quinoline
CID 66841971
6-fluoro-3,3a,4,5-tetrahydro-2H-indole
CID 123727030
(4Z,9Z)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 11298264
(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 102274163
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
CID 162856210
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole
CID 20634344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,3a,4,5-tetrahydro-2H-indole?
The IUPAC name of 3-methyl-3,3a,4,5-tetrahydro-2H-indole (CID 123503203) is 3-methyl-3,3a,4,5-tetrahydro-2H-indole.
What is the SMILES notation for 3-methyl-3,3a,4,5-tetrahydro-2H-indole?
The canonical SMILES for 3-methyl-3,3a,4,5-tetrahydro-2H-indole is CC1CN=C2C=CCCC21.
What is the InChIKey of 3-methyl-3,3a,4,5-tetrahydro-2H-indole?
The InChIKey is QEPOCZOHFIPGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-6-10-9-5-3-2-4-8(7)9/h3,5,7-8H,2,4,6H2,1H3.
What are the key properties of 3-methyl-3,3a,4,5-tetrahydro-2H-indole?
3-methyl-3,3a,4,5-tetrahydro-2H-indole has a molecular weight of 135.21 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,3a,4,5-tetrahydro-2H-indole is sourced from PubChem (CID 123503203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).