4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C26H24ClN3O3 — CID 58215920

IUPAC4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCCc1cccc2c1N(Cc1c(Cl)cc(C#N)c(=O)n1CCc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C26H24ClN3O3/c1-2-18-4-3-5-19-11-12-29(24(18)19)16-23-22(27)14-21(15-28)25(31)30(23)13-10-17-6-8-20(9-7-17)26(32)33/h3-9,14H,2,10-13,16H2,1H3,(H,32,33)
InChIKeyPWDLKLMNCYICJE-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.44
Rot. Bonds7

About 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58215920) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
PubChem CID58215920
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCCc1cccc2c1N(Cc1c(Cl)cc(C#N)c(=O)n1CCc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C26H24ClN3O3/c1-2-18-4-3-5-19-11-12-29(24(18)19)16-23-22(27)14-21(15-28)25(31)30(23)13-10-17-6-8-20(9-7-17)26(32)33/h3-9,14H,2,10-13,16H2,1H3,(H,32,33)
InChIKeyPWDLKLMNCYICJE-UHFFFAOYSA-N
XLogP4.44
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58215920) is 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is CCc1cccc2c1N(Cc1c(Cl)cc(C#N)c(=O)n1CCc1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is PWDLKLMNCYICJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-2-18-4-3-5-19-11-12-29(24(18)19)16-23-22(27)14-21(15-28)25(31)30(23)13-10-17-6-8-20(9-7-17)26(32)33/h3-9,14H,2,10-13,16H2,1H3,(H,32,33).
What are the key properties of 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 461.95 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-5-cyano-2-[(7-ethyl-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58215920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).