5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

C17H18N2O6 — CID 112719791

IUPAC5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1
InChIInChI=1S/C17H18N2O6/c1-2-25-17(24)18-6-5-14-12(8-18)11-7-10(16(22)23)3-4-13(11)19(14)9-15(20)21/h3-4,7H,2,5-6,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyKESLIRUCZKYKQE-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.94
Rot. Bonds4

About 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 112719791) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID112719791
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1
InChIInChI=1S/C17H18N2O6/c1-2-25-17(24)18-6-5-14-12(8-18)11-7-10(16(22)23)3-4-13(11)19(14)9-15(20)21/h3-4,7H,2,5-6,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeyKESLIRUCZKYKQE-UHFFFAOYSA-N
XLogP1.94
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
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 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 112719791) is 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is CCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1.
What is the InChIKey of 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is KESLIRUCZKYKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-2-25-17(24)18-6-5-14-12(8-18)11-7-10(16(22)23)3-4-13(11)19(14)9-15(20)21/h3-4,7H,2,5-6,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 112719791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).