methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

C24H30N4O4 — CID 45160695

IUPACmethyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(C)=O)c2cc(NC(C)CCc3ccc(OC)cc3)cnc21
InChIInChI=1S/C24H30N4O4/c1-6-28-22(24(30)32-5)21(27-16(3)29)20-13-18(14-25-23(20)28)26-15(2)7-8-17-9-11-19(31-4)12-10-17/h9-15,26H,6-8H2,1-5H3,(H,27,29)
InChIKeyIRQDWTUIPQHOLX-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.24
Rot. Bonds9

About methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45160695) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45160695
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Namemethyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(C)=O)c2cc(NC(C)CCc3ccc(OC)cc3)cnc21
InChIInChI=1S/C24H30N4O4/c1-6-28-22(24(30)32-5)21(27-16(3)29)20-13-18(14-25-23(20)28)26-15(2)7-8-17-9-11-19(31-4)12-10-17/h9-15,26H,6-8H2,1-5H3,(H,27,29)
InChIKeyIRQDWTUIPQHOLX-UHFFFAOYSA-N
XLogP4.24
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-(4-methoxyphenyl)butan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98237352
methyl 3-acetamido-5-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159947
methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26136551
methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26136995
methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26139888
methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26229613
methyl 3-acetamido-5-(4-hydroxybutan-2-ylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164592
methyl 3-acetamido-1-ethyl-5-[[3-(2-hydroxyethoxy)phenyl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26136633
methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133875
methyl 3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164269
methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162313
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26232023

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45160695) is methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(C)=O)c2cc(NC(C)CCc3ccc(OC)cc3)cnc21.
What is the InChIKey of methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IRQDWTUIPQHOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-6-28-22(24(30)32-5)21(27-16(3)29)20-13-18(14-25-23(20)28)26-15(2)7-8-17-9-11-19(31-4)12-10-17/h9-15,26H,6-8H2,1-5H3,(H,27,29).
What are the key properties of methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-1-ethyl-5-[4-(4-methoxyphenyl)butan-2-ylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45160695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).