methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C27H34N4O4 — CID 45162478

IUPACmethyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3ccccc3C)cc12
InChIInChI=1S/C27H34N4O4/c1-5-17(2)26(32)30-23-22-13-20(28-14-19-10-7-6-9-18(19)3)15-29-25(22)31(24(23)27(33)34-4)16-21-11-8-12-35-21/h6-7,9-10,13,15,17,21,28H,5,8,11-12,14,16H2,1-4H3,(H,30,32)
InChIKeyPRJPDEUATCRQJF-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.91
Rot. Bonds9

About methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45162478) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45162478
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Namemethyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3ccccc3C)cc12
InChIInChI=1S/C27H34N4O4/c1-5-17(2)26(32)30-23-22-13-20(28-14-19-10-7-6-9-18(19)3)15-29-25(22)31(24(23)27(33)34-4)16-21-11-8-12-35-21/h6-7,9-10,13,15,17,21,28H,5,8,11-12,14,16H2,1-4H3,(H,30,32)
InChIKeyPRJPDEUATCRQJF-UHFFFAOYSA-N
XLogP4.91
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45162478) is methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3ccccc3C)cc12.
What is the InChIKey of methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PRJPDEUATCRQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-17(2)26(32)30-23-22-13-20(28-14-19-10-7-6-9-18(19)3)15-29-25(22)31(24(23)27(33)34-4)16-21-11-8-12-35-21/h6-7,9-10,13,15,17,21,28H,5,8,11-12,14,16H2,1-4H3,(H,30,32).
What are the key properties of methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45162478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).