ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C23H22N4O3 — CID 58506161

IUPACethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3=C(C)CC(C(=O)CCc4ccncc4)=N3)cnc2[nH]1
InChIInChI=1S/C23H22N4O3/c1-3-30-23(29)19-12-16-11-17(13-25-22(16)27-19)21-14(2)10-18(26-21)20(28)5-4-15-6-8-24-9-7-15/h6-9,11-13H,3-5,10H2,1-2H3,(H,25,27)
InChIKeyIXNUJDLWHWIXTR-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.91
Rot. Bonds7

About ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 58506161) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID58506161
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nameethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3=C(C)CC(C(=O)CCc4ccncc4)=N3)cnc2[nH]1
InChIInChI=1S/C23H22N4O3/c1-3-30-23(29)19-12-16-11-17(13-25-22(16)27-19)21-14(2)10-18(26-21)20(28)5-4-15-6-8-24-9-7-15/h6-9,11-13H,3-5,10H2,1-2H3,(H,25,27)
InChIKeyIXNUJDLWHWIXTR-UHFFFAOYSA-N
XLogP3.91
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
CID 161165798
1-[4-methyl-5-(2-methyl-1H-indol-5-yl)-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one
CID 58506169
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate
CID 58506201
ethyl 7-amino-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1419083
3-pyridin-4-yl-1-[4-(2-pyridin-4-yl-1H-indol-5-yl)-2-pyridinyl]propan-1-one
CID 58506035
ethyl 2-methoxy-5-pyridin-4-ylpyridine-3-carboxylate
CID 46317910
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
CID 140987862
ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 86766615
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
methyl 3-pyridin-4-ylpropanoate
CID 3704115

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 58506161) is ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(C3=C(C)CC(C(=O)CCc4ccncc4)=N3)cnc2[nH]1.
What is the InChIKey of ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IXNUJDLWHWIXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-30-23(29)19-12-16-11-17(13-25-22(16)27-19)21-14(2)10-18(26-21)20(28)5-4-15-6-8-24-9-7-15/h6-9,11-13H,3-5,10H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 58506161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).