2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid

C14H14N2O3 — CID 137177310

IUPAC2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(=O)O)=NCC3
InChIInChI=1S/C14H14N2O3/c1-19-8-2-3-9-10-4-5-15-12(7-13(17)18)14(10)16-11(9)6-8/h2-3,6,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyGZFXSVVUFMDBNT-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.00
Rot. Bonds3

About 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid

2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid (PubChem CID 137177310) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid
PubChem CID137177310
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(=O)O)=NCC3
InChIInChI=1S/C14H14N2O3/c1-19-8-2-3-9-10-4-5-15-12(7-13(17)18)14(10)16-11(9)6-8/h2-3,6,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyGZFXSVVUFMDBNT-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid (CID 137177310) is 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid is COc1ccc2c3c([nH]c2c1)C(CC(=O)O)=NCC3.
What is the InChIKey of 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid?
The InChIKey is GZFXSVVUFMDBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-19-8-2-3-9-10-4-5-15-12(7-13(17)18)14(10)16-11(9)6-8/h2-3,6,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid?
2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid has a molecular weight of 258.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 137177310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).