4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline

C22H17N3O6 — CID 174660877

IUPAC4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline
SMILESN#Cc1cccc2c(OC(=O)C(O)C(O)C(=O)O)c[nH]c12.c1ccc2ncccc2c1
InChIInChI=1S/C13H10N2O6.C9H7N/c14-4-6-2-1-3-7-8(5-15-9(6)7)21-13(20)11(17)10(16)12(18)19;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,5,10-11,15-17H,(H,18,19);1-7H
InChIKeyJVWVUYUEQHAURE-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.99
Rot. Bonds4

About 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline

4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline (PubChem CID 174660877) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline.

Molecular Properties

Compound Name4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline
PubChem CID174660877
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline
SMILESN#Cc1cccc2c(OC(=O)C(O)C(O)C(=O)O)c[nH]c12.c1ccc2ncccc2c1
InChIInChI=1S/C13H10N2O6.C9H7N/c14-4-6-2-1-3-7-8(5-15-9(6)7)21-13(20)11(17)10(16)12(18)19;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,5,10-11,15-17H,(H,18,19);1-7H
InChIKeyJVWVUYUEQHAURE-UHFFFAOYSA-N
XLogP1.99
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline?
The IUPAC name of 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline (CID 174660877) is 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline.
What is the SMILES notation for 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline?
The canonical SMILES for 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline is N#Cc1cccc2c(OC(=O)C(O)C(O)C(=O)O)c[nH]c12.c1ccc2ncccc2c1.
What is the InChIKey of 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline?
The InChIKey is JVWVUYUEQHAURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6.C9H7N/c14-4-6-2-1-3-7-8(5-15-9(6)7)21-13(20)11(17)10(16)12(18)19;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,5,10-11,15-17H,(H,18,19);1-7H.
What are the key properties of 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline?
4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline has a molecular weight of 419.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline is sourced from PubChem (CID 174660877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).