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

C23H19Cl3N2O3 — CID 58216136

IUPAC4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(CN3CCc4ccc(Cl)cc43)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C23H19Cl3N2O3/c24-17-6-5-15-8-9-27(20(15)11-17)13-21-18(25)12-19(26)22(29)28(21)10-7-14-1-3-16(4-2-14)23(30)31/h1-6,11-12H,7-10,13H2,(H,30,31)
InChIKeyIKMAHOCYUWJNMA-UHFFFAOYSA-N
MW477.78 g/mol
LogP5.31
Rot. Bonds6

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

4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216136) has the molecular formula C23H19Cl3N2O3 and a molecular weight of 477.78 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
PubChem CID58216136
Molecular FormulaC23H19Cl3N2O3
Molecular Weight477.78 g/mol
Exact Mass476.05
IUPAC Name4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(CN3CCc4ccc(Cl)cc43)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C23H19Cl3N2O3/c24-17-6-5-15-8-9-27(20(15)11-17)13-21-18(25)12-19(26)22(29)28(21)10-7-14-1-3-16(4-2-14)23(30)31/h1-6,11-12H,7-10,13H2,(H,30,31)
InChIKeyIKMAHOCYUWJNMA-UHFFFAOYSA-N
XLogP5.31
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58216136) is 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2c(CN3CCc4ccc(Cl)cc43)c(Cl)cc(Cl)c2=O)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is IKMAHOCYUWJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O3/c24-17-6-5-15-8-9-27(20(15)11-17)13-21-18(25)12-19(26)22(29)28(21)10-7-14-1-3-16(4-2-14)23(30)31/h1-6,11-12H,7-10,13H2,(H,30,31).
What are the key properties of 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 477.78 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).