2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

C17H18N2O6 — CID 112719794

IUPAC2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCOC(=O)Cn1c2c(c3cc(C(=O)O)ccc31)CN(C(=O)OC)CC2
InChIInChI=1S/C17H18N2O6/c1-24-15(20)9-19-13-4-3-10(16(21)22)7-11(13)12-8-18(17(23)25-2)6-5-14(12)19/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyGKHZNHFDZSYAKV-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.64
Rot. Bonds3

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

2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 112719794) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID112719794
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCOC(=O)Cn1c2c(c3cc(C(=O)O)ccc31)CN(C(=O)OC)CC2
InChIInChI=1S/C17H18N2O6/c1-24-15(20)9-19-13-4-3-10(16(21)22)7-11(13)12-8-18(17(23)25-2)6-5-14(12)19/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyGKHZNHFDZSYAKV-UHFFFAOYSA-N
XLogP1.64
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 112719794) is 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is COC(=O)Cn1c2c(c3cc(C(=O)O)ccc31)CN(C(=O)OC)CC2.
What is the InChIKey of 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is GKHZNHFDZSYAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-24-15(20)9-19-13-4-3-10(16(21)22)7-11(13)12-8-18(17(23)25-2)6-5-14(12)19/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 112719794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).