methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H34N4O4 — CID 45159947

IUPACmethyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC(C)Cc3ccccc3OC)cnc2n1CCC(C)C
InChIInChI=1S/C26H34N4O4/c1-16(2)11-12-30-24(26(32)34-6)23(29-18(4)31)21-14-20(15-27-25(21)30)28-17(3)13-19-9-7-8-10-22(19)33-5/h7-10,14-17,28H,11-13H2,1-6H3,(H,29,31)
InChIKeyUMJWLUWGOFRBNW-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.88
Rot. Bonds10

About methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159947) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159947
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Namemethyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC(C)Cc3ccccc3OC)cnc2n1CCC(C)C
InChIInChI=1S/C26H34N4O4/c1-16(2)11-12-30-24(26(32)34-6)23(29-18(4)31)21-14-20(15-27-25(21)30)28-17(3)13-19-9-7-8-10-22(19)33-5/h7-10,14-17,28H,11-13H2,1-6H3,(H,29,31)
InChIKeyUMJWLUWGOFRBNW-UHFFFAOYSA-N
XLogP4.88
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159947) is methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC(C)Cc3ccccc3OC)cnc2n1CCC(C)C.
What is the InChIKey of methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is UMJWLUWGOFRBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-16(2)11-12-30-24(26(32)34-6)23(29-18(4)31)21-14-20(15-27-25(21)30)28-17(3)13-19-9-7-8-10-22(19)33-5/h7-10,14-17,28H,11-13H2,1-6H3,(H,29,31).
What are the key properties of methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).