5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole

C11H12N2 — CID 22340385

IUPAC5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
SMILESC1=CC2NC3C=CN=CC3C2C=C1
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-11,13H
InChIKeySMVKQORPLUIYNM-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.28
Rot. Bonds

About 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole

5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole (PubChem CID 22340385) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
PubChem CID22340385
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
SMILESC1=CC2NC3C=CN=CC3C2C=C1
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-11,13H
InChIKeySMVKQORPLUIYNM-UHFFFAOYSA-N
XLogP1.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole?
The IUPAC name of 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole (CID 22340385) is 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole.
What is the SMILES notation for 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole?
The canonical SMILES for 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole is C1=CC2NC3C=CN=CC3C2C=C1.
What is the InChIKey of 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole?
The InChIKey is SMVKQORPLUIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-11,13H.
What are the key properties of 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole?
5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole has a molecular weight of 172.23 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole is sourced from PubChem (CID 22340385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).