propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C25H23ClN6O3 — CID 66546348

IUPACpropan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCc1ncc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnco3)n4C(=O)OC(C)C)c(Cl)c2)n1C
InChIInChI=1S/C25H23ClN6O3/c1-14(2)35-25(33)32-20-9-24(29-10-17(20)8-21(32)23-12-27-13-34-23)30-19-6-5-16(7-18(19)26)22-11-28-15(3)31(22)4/h5-14H,1-4H3,(H,29,30)
InChIKeyHAFXPKJUTKWTMK-UHFFFAOYSA-N
MW490.95 g/mol
LogP6.19
Rot. Bonds5

About propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 66546348) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID66546348
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Namepropan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCc1ncc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnco3)n4C(=O)OC(C)C)c(Cl)c2)n1C
InChIInChI=1S/C25H23ClN6O3/c1-14(2)35-25(33)32-20-9-24(29-10-17(20)8-21(32)23-12-27-13-34-23)30-19-6-5-16(7-18(19)26)22-11-28-15(3)31(22)4/h5-14H,1-4H3,(H,29,30)
InChIKeyHAFXPKJUTKWTMK-UHFFFAOYSA-N
XLogP6.19
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 66546348) is propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is Cc1ncc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnco3)n4C(=O)OC(C)C)c(Cl)c2)n1C.
What is the InChIKey of propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is HAFXPKJUTKWTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-14(2)35-25(33)32-20-9-24(29-10-17(20)8-21(32)23-12-27-13-34-23)30-19-6-5-16(7-18(19)26)22-11-28-15(3)31(22)4/h5-14H,1-4H3,(H,29,30).
What are the key properties of propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 490.95 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[2-chloro-4-(2,3-dimethylimidazol-4-yl)anilino]-2-(1,3-oxazol-5-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 66546348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).