methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C33H28N4O3S — CID 146634510

IUPACmethyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccs4)cc3OC)cc12
InChIInChI=1S/C33H28N4O3S/c1-39-29-17-24(32-34-15-16-41-32)13-14-25(29)28-18-26-27(33(38)40-2)19-35-31(30(26)36-28)37(20-22-9-5-3-6-10-22)21-23-11-7-4-8-12-23/h3-19,36H,20-21H2,1-2H3
InChIKeyXKQOJEFMVVHQPJ-UHFFFAOYSA-N
MW560.68 g/mol
LogP7.36
Rot. Bonds9

About methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634510) has the molecular formula C33H28N4O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634510
Molecular FormulaC33H28N4O3S
Molecular Weight560.68 g/mol
Exact Mass560.19
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccs4)cc3OC)cc12
InChIInChI=1S/C33H28N4O3S/c1-39-29-17-24(32-34-15-16-41-32)13-14-25(29)28-18-26-27(33(38)40-2)19-35-31(30(26)36-28)37(20-22-9-5-3-6-10-22)21-23-11-7-4-8-12-23/h3-19,36H,20-21H2,1-2H3
InChIKeyXKQOJEFMVVHQPJ-UHFFFAOYSA-N
XLogP7.36
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634510) is methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccs4)cc3OC)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is XKQOJEFMVVHQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3S/c1-39-29-17-24(32-34-15-16-41-32)13-14-25(29)28-18-26-27(33(38)40-2)19-35-31(30(26)36-28)37(20-22-9-5-3-6-10-22)21-23-11-7-4-8-12-23/h3-19,36H,20-21H2,1-2H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).