methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate

C27H24ClN5O2 — CID 90029023

IUPACmethyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CN(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
InChIInChI=1S/C27H24ClN5O2/c1-35-27(34)19-4-7-22(8-5-19)33-18-31(26-16-30-12-10-25(26)33)17-23-15-20-14-21(28)6-9-24(20)32(23)13-3-2-11-29/h4-10,12,14-16H,2-3,13,17-18H2,1H3
InChIKeyOSXXWMDWEFWLOB-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.90
Rot. Bonds7

About methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate

methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate (PubChem CID 90029023) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate
PubChem CID90029023
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Namemethyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CN(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
InChIInChI=1S/C27H24ClN5O2/c1-35-27(34)19-4-7-22(8-5-19)33-18-31(26-16-30-12-10-25(26)33)17-23-15-20-14-21(28)6-9-24(20)32(23)13-3-2-11-29/h4-10,12,14-16H,2-3,13,17-18H2,1H3
InChIKeyOSXXWMDWEFWLOB-UHFFFAOYSA-N
XLogP5.90
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.90
H-Bond Donors ≤ 50
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 methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate (CID 90029023) is methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate is COC(=O)c1ccc(N2CN(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1.
What is the InChIKey of methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate?
The InChIKey is OSXXWMDWEFWLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-35-27(34)19-4-7-22(8-5-19)33-18-31(26-16-30-12-10-25(26)33)17-23-15-20-14-21(28)6-9-24(20)32(23)13-3-2-11-29/h4-10,12,14-16H,2-3,13,17-18H2,1H3.
What are the key properties of methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate?
methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate has a molecular weight of 485.98 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]benzoate is sourced from PubChem (CID 90029023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).