methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C22H34N4O4 — CID 26140605

IUPACmethyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCC(C)(C)C)cc12
InChIInChI=1S/C22H34N4O4/c1-14(2)8-9-26-19(21(28)30-7)18(25-17(27)12-29-6)16-10-15(11-23-20(16)26)24-13-22(3,4)5/h10-11,14,24H,8-9,12-13H2,1-7H3,(H,25,27)
InChIKeyQFLMFNNVFCYFCU-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.91
Rot. Bonds9

About methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26140605) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26140605
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Namemethyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCC(C)(C)C)cc12
InChIInChI=1S/C22H34N4O4/c1-14(2)8-9-26-19(21(28)30-7)18(25-17(27)12-29-6)16-10-15(11-23-20(16)26)24-13-22(3,4)5/h10-11,14,24H,8-9,12-13H2,1-7H3,(H,25,27)
InChIKeyQFLMFNNVFCYFCU-UHFFFAOYSA-N
XLogP3.91
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26140605) is methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCC(C)(C)C)cc12.
What is the InChIKey of methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QFLMFNNVFCYFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-14(2)8-9-26-19(21(28)30-7)18(25-17(27)12-29-6)16-10-15(11-23-20(16)26)24-13-22(3,4)5/h10-11,14,24H,8-9,12-13H2,1-7H3,(H,25,27).
What are the key properties of methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropylamino)-3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26140605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).