2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C19H20N2O4 — CID 167927330

IUPAC2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCOCc1ccc(CN2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)o1
InChIInChI=1S/C19H20N2O4/c1-24-11-14-4-3-13(25-14)9-21-7-6-18-16(10-21)15-8-12(19(22)23)2-5-17(15)20-18/h2-5,8,20H,6-7,9-11H2,1H3,(H,22,23)
InChIKeyGELQPRUFBXJTSO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.16
Rot. Bonds5

About 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 167927330) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID167927330
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCOCc1ccc(CN2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)o1
InChIInChI=1S/C19H20N2O4/c1-24-11-14-4-3-13(25-14)9-21-7-6-18-16(10-21)15-8-12(19(22)23)2-5-17(15)20-18/h2-5,8,20H,6-7,9-11H2,1H3,(H,22,23)
InChIKeyGELQPRUFBXJTSO-UHFFFAOYSA-N
XLogP3.16
TPSA78.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 167927330) is 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is COCc1ccc(CN2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)o1.
What is the InChIKey of 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is GELQPRUFBXJTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-11-14-4-3-13(25-14)9-21-7-6-18-16(10-21)15-8-12(19(22)23)2-5-17(15)20-18/h2-5,8,20H,6-7,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 167927330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).