2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole

C11H20N2 — CID 23086192

IUPAC2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole
SMILESC1CCC2C(C1)NC1CNCCC12
InChIInChI=1S/C11H20N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h8-13H,1-7H2
InChIKeyLOPOBSRXDVBTHH-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.13
Rot. Bonds

About 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole

2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole (PubChem CID 23086192) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole
PubChem CID23086192
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole
SMILESC1CCC2C(C1)NC1CNCCC12
InChIInChI=1S/C11H20N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h8-13H,1-7H2
InChIKeyLOPOBSRXDVBTHH-UHFFFAOYSA-N
XLogP1.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole (CID 23086192) is 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole is C1CCC2C(C1)NC1CNCCC12.
What is the InChIKey of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LOPOBSRXDVBTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h8-13H,1-7H2.
What are the key properties of 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole?
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole has a molecular weight of 180.29 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 23086192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).