4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid

C19H18N2O6 — CID 166628621

IUPAC4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(=O)CCC(=O)O)n1
InChIInChI=1S/C19H18N2O6/c1-10(27-16(24)8-7-15(22)23)17-18-12(9-14(21-17)19(25)26-2)11-5-3-4-6-13(11)20-18/h3-6,9-10,20H,7-8H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyGNWJMJCMKHBSBE-SNVBAGLBSA-N
MW370.36 g/mol
LogP2.97
Rot. Bonds6

About 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid

4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid (PubChem CID 166628621) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid
PubChem CID166628621
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(=O)CCC(=O)O)n1
InChIInChI=1S/C19H18N2O6/c1-10(27-16(24)8-7-15(22)23)17-18-12(9-14(21-17)19(25)26-2)11-5-3-4-6-13(11)20-18/h3-6,9-10,20H,7-8H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyGNWJMJCMKHBSBE-SNVBAGLBSA-N
XLogP2.97
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid (CID 166628621) is 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid is COC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(=O)CCC(=O)O)n1.
What is the InChIKey of 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid?
The InChIKey is GNWJMJCMKHBSBE-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-10(27-16(24)8-7-15(22)23)17-18-12(9-14(21-17)19(25)26-2)11-5-3-4-6-13(11)20-18/h3-6,9-10,20H,7-8H2,1-2H3,(H,22,23)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid?
4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid has a molecular weight of 370.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 166628621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).