4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid

C26H20ClN5O3 — CID 90026279

IUPAC4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid
SMILESN#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)O)cc3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C26H20ClN5O3/c27-19-5-8-22-18(13-19)14-21(30(22)12-2-1-10-28)16-31-24-15-29-11-9-23(24)32(26(31)35)20-6-3-17(4-7-20)25(33)34/h3-9,11,13-15H,1-2,12,16H2,(H,33,34)
InChIKeyDFSUFCXGSMOZJI-UHFFFAOYSA-N
MW485.93 g/mol
LogP4.85
Rot. Bonds7

About 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid

4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid (PubChem CID 90026279) has the molecular formula C26H20ClN5O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid
PubChem CID90026279
Molecular FormulaC26H20ClN5O3
Molecular Weight485.93 g/mol
Exact Mass485.13
IUPAC Name4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid
SMILESN#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)O)cc3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C26H20ClN5O3/c27-19-5-8-22-18(13-19)14-21(30(22)12-2-1-10-28)16-31-24-15-29-11-9-23(24)32(26(31)35)20-6-3-17(4-7-20)25(33)34/h3-9,11,13-15H,1-2,12,16H2,(H,33,34)
InChIKeyDFSUFCXGSMOZJI-UHFFFAOYSA-N
XLogP4.85
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid (CID 90026279) is 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid is N#CCCCn1c(Cn2c(=O)n(-c3ccc(C(=O)O)cc3)c3ccncc32)cc2cc(Cl)ccc21.
What is the InChIKey of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid?
The InChIKey is DFSUFCXGSMOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3/c27-19-5-8-22-18(13-19)14-21(30(22)12-2-1-10-28)16-31-24-15-29-11-9-23(24)32(26(31)35)20-6-3-17(4-7-20)25(33)34/h3-9,11,13-15H,1-2,12,16H2,(H,33,34).
What are the key properties of 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid?
4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid has a molecular weight of 485.93 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 90026279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).