5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole

C11H17N — CID 58147805

IUPAC5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCC(C)C1=CC2CCNC2C=C1
InChIInChI=1S/C11H17N/c1-8(2)9-3-4-11-10(7-9)5-6-12-11/h3-4,7-8,10-12H,5-6H2,1-2H3
InChIKeySGHKSQUVBOCHMX-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.12
Rot. Bonds1

About 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole

5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole (PubChem CID 58147805) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole.

Molecular Properties

Compound Name5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole
PubChem CID58147805
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCC(C)C1=CC2CCNC2C=C1
InChIInChI=1S/C11H17N/c1-8(2)9-3-4-11-10(7-9)5-6-12-11/h3-4,7-8,10-12H,5-6H2,1-2H3
InChIKeySGHKSQUVBOCHMX-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole?
The IUPAC name of 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole (CID 58147805) is 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole.
What is the SMILES notation for 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole?
The canonical SMILES for 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole is CC(C)C1=CC2CCNC2C=C1.
What is the InChIKey of 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole?
The InChIKey is SGHKSQUVBOCHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)9-3-4-11-10(7-9)5-6-12-11/h3-4,7-8,10-12H,5-6H2,1-2H3.
What are the key properties of 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole?
5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole has a molecular weight of 163.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2,3,3a,7a-tetrahydro-1H-indole is sourced from PubChem (CID 58147805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).