methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C25H22N4O5 — CID 76900623

IUPACmethyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H22N4O5/c1-14-3-5-18(28-24(30)15-4-6-21-22(10-15)34-13-33-21)8-17(14)11-26-19-7-16-9-20(25(31)32-2)29-23(16)27-12-19/h3-10,12,26H,11,13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFWMUEYIPJVTZHQ-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.25
Rot. Bonds6

About methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76900623) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76900623
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namemethyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H22N4O5/c1-14-3-5-18(28-24(30)15-4-6-21-22(10-15)34-13-33-21)8-17(14)11-26-19-7-16-9-20(25(31)32-2)29-23(16)27-12-19/h3-10,12,26H,11,13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyFWMUEYIPJVTZHQ-UHFFFAOYSA-N
XLogP4.25
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76900623) is methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FWMUEYIPJVTZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-14-3-5-18(28-24(30)15-4-6-21-22(10-15)34-13-33-21)8-17(14)11-26-19-7-16-9-20(25(31)32-2)29-23(16)27-12-19/h3-10,12,26H,11,13H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(1,3-benzodioxole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76900623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).