2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid

C22H17N3O2 — CID 10428273

IUPAC2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(-c1ccnc3c(C#N)cccc13)c(C)n2CC(=O)O
InChIInChI=1S/C22H17N3O2/c1-13-6-7-19-18(10-13)21(14(2)25(19)12-20(26)27)16-8-9-24-22-15(11-23)4-3-5-17(16)22/h3-10H,12H2,1-2H3,(H,26,27)
InChIKeyXUGPSRPVEIUUDA-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.43
Rot. Bonds3

About 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid

2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid (PubChem CID 10428273) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid
PubChem CID10428273
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(-c1ccnc3c(C#N)cccc13)c(C)n2CC(=O)O
InChIInChI=1S/C22H17N3O2/c1-13-6-7-19-18(10-13)21(14(2)25(19)12-20(26)27)16-8-9-24-22-15(11-23)4-3-5-17(16)22/h3-10H,12H2,1-2H3,(H,26,27)
InChIKeyXUGPSRPVEIUUDA-UHFFFAOYSA-N
XLogP4.43
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid (CID 10428273) is 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(-c1ccnc3c(C#N)cccc13)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid?
The InChIKey is XUGPSRPVEIUUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-13-6-7-19-18(10-13)21(14(2)25(19)12-20(26)27)16-8-9-24-22-15(11-23)4-3-5-17(16)22/h3-10H,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid?
2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid has a molecular weight of 355.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8-cyanoquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 10428273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).