1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C14H16N2O2 — CID 3143288

IUPAC1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18)
InChIKeyOOJCKCNYTLTQGT-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.22
Rot. Bonds2

About 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3143288) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3143288
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18)
InChIKeyOOJCKCNYTLTQGT-UHFFFAOYSA-N
XLogP2.22
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 3143288) is 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is OOJCKCNYTLTQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3143288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).