4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole

C11H12N2 — CID 57046091

IUPAC4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2N=C3CN=CCC3C2C=C1
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,6,8-10H,5,7H2
InChIKeyDBGNXUQFQRSJRZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.64
Rot. Bonds

About 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole

4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 57046091) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID57046091
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2N=C3CN=CCC3C2C=C1
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,6,8-10H,5,7H2
InChIKeyDBGNXUQFQRSJRZ-UHFFFAOYSA-N
XLogP1.64
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5-fluoro-3a,7a-dihydro-3H-indole
CID 91299299
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
1,4,6,6a,10a,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 53805899
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
8,9,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 53954006
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
CID 54068551
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
2,4,9a,9b-tetrahydro-1H-benzo[e]indole
CID 54265109
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
(8aS)-3,4,4a,8a-tetrahydroquinoline
CID 56628707
3,9-Diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene
CID 56993502
4a,6a,10a,11-tetrahydro-4H-benzo[c][1]benzazepine
CID 57078566

Frequently Asked Questions

What is the IUPAC name of 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole (CID 57046091) is 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole is C1=CC2N=C3CN=CCC3C2C=C1.
What is the InChIKey of 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DBGNXUQFQRSJRZ-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/h1-4,6,8-10H,5,7H2.
What are the key properties of 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole?
4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 172.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 57046091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).