2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C17H20N2O5 — CID 117058579

IUPAC2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1
InChIInChI=1S/C17H20N2O5/c1-3-24-17(22)18-7-6-15-13(9-18)12-8-11(23-2)4-5-14(12)19(15)10-16(20)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyDCDAZZGJAFXXQQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.25
Rot. Bonds4

About 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 117058579) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID117058579
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1
InChIInChI=1S/C17H20N2O5/c1-3-24-17(22)18-7-6-15-13(9-18)12-8-11(23-2)4-5-14(12)19(15)10-16(20)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyDCDAZZGJAFXXQQ-UHFFFAOYSA-N
XLogP2.25
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 117058579) is 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is CCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is DCDAZZGJAFXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-24-17(22)18-7-6-15-13(9-18)12-8-11(23-2)4-5-14(12)19(15)10-16(20)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 332.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 117058579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).