5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid

C20H20N2O6 — CID 166634664

IUPAC5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(=O)CCCC(=O)O)n1
InChIInChI=1S/C20H20N2O6/c1-11(28-17(25)9-5-8-16(23)24)18-19-13(10-15(22-18)20(26)27-2)12-6-3-4-7-14(12)21-19/h3-4,6-7,10-11,21H,5,8-9H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyGBNTZJGHRJMXMN-LLVKDONJSA-N
MW384.39 g/mol
LogP3.36
Rot. Bonds7

About 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid

5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid (PubChem CID 166634664) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid
PubChem CID166634664
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(=O)CCCC(=O)O)n1
InChIInChI=1S/C20H20N2O6/c1-11(28-17(25)9-5-8-16(23)24)18-19-13(10-15(22-18)20(26)27-2)12-6-3-4-7-14(12)21-19/h3-4,6-7,10-11,21H,5,8-9H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyGBNTZJGHRJMXMN-LLVKDONJSA-N
XLogP3.36
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid (CID 166634664) is 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid is COC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)OC(=O)CCCC(=O)O)n1.
What is the InChIKey of 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid?
The InChIKey is GBNTZJGHRJMXMN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-11(28-17(25)9-5-8-16(23)24)18-19-13(10-15(22-18)20(26)27-2)12-6-3-4-7-14(12)21-19/h3-4,6-7,10-11,21H,5,8-9H2,1-2H3,(H,23,24)/t11-/m1/s1.
What are the key properties of 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid?
5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid has a molecular weight of 384.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 166634664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).