methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

C19H22N4O5 — CID 45159807

IUPACmethyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccco2)c2cc(NC(C)CCO)cnc2n1C
InChIInChI=1S/C19H22N4O5/c1-11(6-7-24)21-12-9-13-15(22-18(25)14-5-4-8-28-14)16(19(26)27-3)23(2)17(13)20-10-12/h4-5,8-11,21,24H,6-7H2,1-3H3,(H,22,25)
InChIKeySGZHSMOKZHIPKD-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.39
Rot. Bonds7

About methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159807) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159807
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Namemethyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccco2)c2cc(NC(C)CCO)cnc2n1C
InChIInChI=1S/C19H22N4O5/c1-11(6-7-24)21-12-9-13-15(22-18(25)14-5-4-8-28-14)16(19(26)27-3)23(2)17(13)20-10-12/h4-5,8-11,21,24H,6-7H2,1-3H3,(H,22,25)
InChIKeySGZHSMOKZHIPKD-UHFFFAOYSA-N
XLogP2.39
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159807) is methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC(C)CCO)cnc2n1C.
What is the InChIKey of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is SGZHSMOKZHIPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11(6-7-24)21-12-9-13-15(22-18(25)14-5-4-8-28-14)16(19(26)27-3)23(2)17(13)20-10-12/h4-5,8-11,21,24H,6-7H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).