2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole

C11H12N2 — CID 56981217

IUPAC2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole
SMILESc1ccc2c(c1)=NC1CCNCC=21
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,11-12H,5-7H2
InChIKeyZRGIHRLCJVIUNZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.17
Rot. Bonds

About 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole

2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 56981217) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID56981217
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole
SMILESc1ccc2c(c1)=NC1CCNCC=21
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-4,11-12H,5-7H2
InChIKeyZRGIHRLCJVIUNZ-UHFFFAOYSA-N
XLogP-0.17
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 ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole (CID 56981217) is 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole is c1ccc2c(c1)=NC1CCNCC=21.
What is the InChIKey of 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is ZRGIHRLCJVIUNZ-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/h1-4,11-12H,5-7H2.
What are the key properties of 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole?
2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 172.23 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 56981217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).