4-methyl-3a,4,5,7a-tetrahydro-3H-indole

C9H13N — CID 123397587

IUPAC4-methyl-3a,4,5,7a-tetrahydro-3H-indole
SMILESCC1CC=CC2N=CCC12
InChIInChI=1S/C9H13N/c1-7-3-2-4-9-8(7)5-6-10-9/h2,4,6-9H,3,5H2,1H3
InChIKeyUNCJVSDYBCDNOJ-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.04
Rot. Bonds

About 4-methyl-3a,4,5,7a-tetrahydro-3H-indole

4-methyl-3a,4,5,7a-tetrahydro-3H-indole (PubChem CID 123397587) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-methyl-3a,4,5,7a-tetrahydro-3H-indole.

Molecular Properties

Compound Name4-methyl-3a,4,5,7a-tetrahydro-3H-indole
PubChem CID123397587
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4-methyl-3a,4,5,7a-tetrahydro-3H-indole
SMILESCC1CC=CC2N=CCC12
InChIInChI=1S/C9H13N/c1-7-3-2-4-9-8(7)5-6-10-9/h2,4,6-9H,3,5H2,1H3
InChIKeyUNCJVSDYBCDNOJ-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

Computed Properties (RDKit)

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

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Related Compounds

2-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
2,3-Diethyl-2,3-dihydropyridine
CID 53814937
3-ethyl-5-fluoro-3a,7a-dihydro-3H-indole
CID 91299299
(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
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine
CID 49760373
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
CID 54068551
3,4,4a,8a-Tetrahydroquinoline
CID 54092524

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3a,4,5,7a-tetrahydro-3H-indole?
The IUPAC name of 4-methyl-3a,4,5,7a-tetrahydro-3H-indole (CID 123397587) is 4-methyl-3a,4,5,7a-tetrahydro-3H-indole.
What is the SMILES notation for 4-methyl-3a,4,5,7a-tetrahydro-3H-indole?
The canonical SMILES for 4-methyl-3a,4,5,7a-tetrahydro-3H-indole is CC1CC=CC2N=CCC12.
What is the InChIKey of 4-methyl-3a,4,5,7a-tetrahydro-3H-indole?
The InChIKey is UNCJVSDYBCDNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-3-2-4-9-8(7)5-6-10-9/h2,4,6-9H,3,5H2,1H3.
What are the key properties of 4-methyl-3a,4,5,7a-tetrahydro-3H-indole?
4-methyl-3a,4,5,7a-tetrahydro-3H-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 4-methyl-3a,4,5,7a-tetrahydro-3H-indole is sourced from PubChem (CID 123397587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).