benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate

C22H17ClN2O2 — CID 118159431

IUPACbenzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2nc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H17ClN2O2/c23-21-12-11-19-18(24-21)13-20(25(19)14-16-7-3-1-4-8-16)22(26)27-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyMIPZDVYHSMLDCN-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.09
Rot. Bonds5

About benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate

benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 118159431) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID118159431
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Namebenzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2nc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H17ClN2O2/c23-21-12-11-19-18(24-21)13-20(25(19)14-16-7-3-1-4-8-16)22(26)27-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyMIPZDVYHSMLDCN-UHFFFAOYSA-N
XLogP5.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 5-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159537
CID 174091752
CID 174091752
2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine
CID 148964981
benzyl 2-chloro-6-methoxypyridine-4-carboxylate
CID 172647187
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole
CID 118159544
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine
CID 118159426
lithium;3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[5-chloro-1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;hydroxide
CID 161412762
7-chloro-3-phenylmethoxycarbonylindolizine-1-carboxylic acid
CID 174690855

Frequently Asked Questions

What is the IUPAC name of benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate (CID 118159431) is benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate is O=C(OCc1ccccc1)c1cc2nc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is MIPZDVYHSMLDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c23-21-12-11-19-18(24-21)13-20(25(19)14-16-7-3-1-4-8-16)22(26)27-15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate?
benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 118159431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).