(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

C9H17N — CID 59880463

IUPAC(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCN1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C9H17N/c1-10-7-6-8-4-2-3-5-9(8)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyAWTMNUUIQAMREG-RKDXNWHRSA-N
MW139.24 g/mol
LogP1.88
Rot. Bonds

About (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 59880463) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID59880463
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCN1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C9H17N/c1-10-7-6-8-4-2-3-5-9(8)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyAWTMNUUIQAMREG-RKDXNWHRSA-N
XLogP1.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 59880463) is (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is CN1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is AWTMNUUIQAMREG-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17N/c1-10-7-6-8-4-2-3-5-9(8)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 139.24 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 59880463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).