5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C9H17N — CID 70336035

IUPAC5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCC1CCC2NCCC2C1
InChIInChI=1S/C9H17N/c1-7-2-3-9-8(6-7)4-5-10-9/h7-10H,2-6H2,1H3
InChIKeySBLGZDPPNSRSAU-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.78
Rot. Bonds

About 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 70336035) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID70336035
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCC1CCC2NCCC2C1
InChIInChI=1S/C9H17N/c1-7-2-3-9-8(6-7)4-5-10-9/h7-10H,2-6H2,1H3
InChIKeySBLGZDPPNSRSAU-UHFFFAOYSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 70336035) is 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is CC1CCC2NCCC2C1.
What is the InChIKey of 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is SBLGZDPPNSRSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-7-2-3-9-8(6-7)4-5-10-9/h7-10H,2-6H2,1H3.
What are the key properties of 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 139.24 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 70336035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).