2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole

C11H12N2 — CID 57125637

IUPAC2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2=NC3CNCC=C3C2=CC1
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2-5,11-12H,1,6-7H2
InChIKeyNZVFIHJBWVBPHB-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.23
Rot. Bonds

About 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole

2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 57125637) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID57125637
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2=NC3CNCC=C3C2=CC1
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2-5,11-12H,1,6-7H2
InChIKeyNZVFIHJBWVBPHB-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydro-1h-pyrido[4,3-b]indole
CID 56981217
Hexahydroazepino[4,3-b]indole
CID 66873478
Tetrahydropyrrolocarbazole
CID 88019937
1,2,3,7,8,8a-Hexahydroquinoxaline
CID 91202052
Tetrahydropyrrolo[3,4-b]indole
CID 129783550
Dihydrocyclopentaquinoxaline
CID 129785985
Hexahydroazonino[5,6-b]indole
CID 129799442
Hexahydro 5h dibenzo[b,e][1,4]diazepine
CID 129815461
Indole and spiropiperidine
CID 129819653
Hexahydro-1h-azocino[4,3-b]indole
CID 129891720
2,3,4,9-tetrahydro-1H-pyrido[4,3-b]indole
CID 15887273
2,3,4,5-tetrahydro-1H-pyrido[3,4-b]indole
CID 22018480

Frequently Asked Questions

What is the IUPAC name of 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole (CID 57125637) is 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole is C1=CC2=NC3CNCC=C3C2=CC1.
What is the InChIKey of 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is NZVFIHJBWVBPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h2-5,11-12H,1,6-7H2.
What are the key properties of 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole?
2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 172.23 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,9a-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 57125637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).