(4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole

C13H14N2 — CID 162925977

IUPAC(4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole
SMILESCCC1=NC=C[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C13H14N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,10,13,15H,2H2,1H3/t10-,13+/m0/s1
InChIKeyJQCCOYPIJNWHDP-GXFFZTMASA-N
MW198.27 g/mol
LogP2.94
Rot. Bonds1

About (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole

(4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole (PubChem CID 162925977) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole
PubChem CID162925977
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name(4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole
SMILESCCC1=NC=C[C@H]2c3ccccc3N[C@@H]12
InChIInChI=1S/C13H14N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,10,13,15H,2H2,1H3/t10-,13+/m0/s1
InChIKeyJQCCOYPIJNWHDP-GXFFZTMASA-N
XLogP2.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole?
The IUPAC name of (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole (CID 162925977) is (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole.
What is the SMILES notation for (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole?
The canonical SMILES for (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole is CCC1=NC=C[C@H]2c3ccccc3N[C@@H]12.
What is the InChIKey of (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole?
The InChIKey is JQCCOYPIJNWHDP-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,10,13,15H,2H2,1H3/t10-,13+/m0/s1.
What are the key properties of (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole?
(4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole has a molecular weight of 198.27 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-1-ethyl-9,9a-dihydro-4aH-pyrido[3,4-b]indole is sourced from PubChem (CID 162925977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).