1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile

C12H10N2 — CID 66933389

IUPAC1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile
SMILESN#CC1CCC2N=c3ccccc3=C12
InChIInChI=1S/C12H10N2/c13-7-8-5-6-11-12(8)9-3-1-2-4-10(9)14-11/h1-4,8,11H,5-6H2
InChIKeyALOAXJBUUCJUNH-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.77
Rot. Bonds

About 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile

1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile (PubChem CID 66933389) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile.

Molecular Properties

Compound Name1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile
PubChem CID66933389
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile
SMILESN#CC1CCC2N=c3ccccc3=C12
InChIInChI=1S/C12H10N2/c13-7-8-5-6-11-12(8)9-3-1-2-4-10(9)14-11/h1-4,8,11H,5-6H2
InChIKeyALOAXJBUUCJUNH-UHFFFAOYSA-N
XLogP0.77
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile?
The IUPAC name of 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile (CID 66933389) is 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile.
What is the SMILES notation for 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile?
The canonical SMILES for 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile is N#CC1CCC2N=c3ccccc3=C12.
What is the InChIKey of 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile?
The InChIKey is ALOAXJBUUCJUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c13-7-8-5-6-11-12(8)9-3-1-2-4-10(9)14-11/h1-4,8,11H,5-6H2.
What are the key properties of 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile?
1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile has a molecular weight of 182.23 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a-tetrahydrocyclopenta[b]indole-1-carbonitrile is sourced from PubChem (CID 66933389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).