(4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole

C10H17N — CID 155185540

IUPAC(4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC1=CN[C@H]2CCC[C@@H](C)C12
InChIInChI=1S/C10H17N/c1-7-4-3-5-9-10(7)8(2)6-11-9/h6-7,9-11H,3-5H2,1-2H3/t7-,9+,10?/m1/s1
InChIKeyJEQRDIJORRWLPJ-IKZKJGMZSA-N
MW151.25 g/mol
LogP2.30
Rot. Bonds

About (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole

(4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 155185540) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name(4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID155185540
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name(4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCC1=CN[C@H]2CCC[C@@H](C)C12
InChIInChI=1S/C10H17N/c1-7-4-3-5-9-10(7)8(2)6-11-9/h6-7,9-11H,3-5H2,1-2H3/t7-,9+,10?/m1/s1
InChIKeyJEQRDIJORRWLPJ-IKZKJGMZSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 155185540) is (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole is CC1=CN[C@H]2CCC[C@@H](C)C12.
What is the InChIKey of (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is JEQRDIJORRWLPJ-IKZKJGMZSA-N. The full InChI is InChI=1S/C10H17N/c1-7-4-3-5-9-10(7)8(2)6-11-9/h6-7,9-11H,3-5H2,1-2H3/t7-,9+,10?/m1/s1.
What are the key properties of (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole?
(4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 151.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 155185540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).