2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole

C11H14N2 — CID 91372664

IUPAC2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2N=C3CNCCC3C2C=C1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,8-10,12H,5-7H2
InChIKeyOGZBOJYHHJIGAX-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.16
Rot. Bonds

About 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole

2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole (PubChem CID 91372664) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole
PubChem CID91372664
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole
SMILESC1=CC2N=C3CNCCC3C2C=C1
InChIInChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,8-10,12H,5-7H2
InChIKeyOGZBOJYHHJIGAX-UHFFFAOYSA-N
XLogP1.16
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydro-1h-pyrido[4,3-b]indole
CID 56981217
8-fluoro-2,3,4,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 90852966
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 123527109
(3aR)-6-fluoro-3-piperidin-4-yl-3aH-indazole
CID 124271931
(3aS)-6-fluoro-3-piperidin-4-yl-3aH-indazole
CID 124271932
4,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 20431557
3a,4,5,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
CID 20464566
2-Methyl-2-piperidin-4-ylbenzimidazole
CID 21268299
5,5a,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 22340385
4,4a,5,5a,9a,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 54388499
3,4a,4b,8a,9,9a-Hexahydrocarbazol-4-imine
CID 57108702
6-Piperidin-4-yl-2,5-dihydropyridine
CID 57184087

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole (CID 91372664) is 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole is C1=CC2N=C3CNCCC3C2C=C1.
What is the InChIKey of 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole?
The InChIKey is OGZBOJYHHJIGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,8-10,12H,5-7H2.
What are the key properties of 2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole?
2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole has a molecular weight of 174.25 g/mol, XLogP of 1.16, 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,4b,8a-hexahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 91372664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).