methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H27N5O3S — CID 26142000

IUPACmethyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3nccs3)cnc2n1CC(C)C
InChIInChI=1S/C25H27N5O3S/c1-16(2)15-30-23(25(32)33-3)22(29-20(31)11-17-7-5-4-6-8-17)19-12-18(13-28-24(19)30)27-14-21-26-9-10-34-21/h4-10,12-13,16,27H,11,14-15H2,1-3H3,(H,29,31)
InChIKeyQHQJBYSAERLWIK-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.73
Rot. Bonds9

About methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26142000) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26142000
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Namemethyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3nccs3)cnc2n1CC(C)C
InChIInChI=1S/C25H27N5O3S/c1-16(2)15-30-23(25(32)33-3)22(29-20(31)11-17-7-5-4-6-8-17)19-12-18(13-28-24(19)30)27-14-21-26-9-10-34-21/h4-10,12-13,16,27H,11,14-15H2,1-3H3,(H,29,31)
InChIKeyQHQJBYSAERLWIK-UHFFFAOYSA-N
XLogP4.73
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26142000) is methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3nccs3)cnc2n1CC(C)C.
What is the InChIKey of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QHQJBYSAERLWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16(2)15-30-23(25(32)33-3)22(29-20(31)11-17-7-5-4-6-8-17)19-12-18(13-28-24(19)30)27-14-21-26-9-10-34-21/h4-10,12-13,16,27H,11,14-15H2,1-3H3,(H,29,31).
What are the key properties of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26142000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).