ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate

C23H22N4O3 — CID 58506174

IUPACethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc(C(=O)CCc4ccncc4)[nH]c3C)ccc2[nH]1
InChIInChI=1S/C23H22N4O3/c1-3-30-23(29)19-13-17-12-16(5-6-18(17)26-19)21-14(2)25-22(27-21)20(28)7-4-15-8-10-24-11-9-15/h5-6,8-13,26H,3-4,7H2,1-2H3,(H,25,27)
InChIKeyCQGHDBNFTFOFTC-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.25
Rot. Bonds7

About ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate

ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 58506174) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate
PubChem CID58506174
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nameethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc(C(=O)CCc4ccncc4)[nH]c3C)ccc2[nH]1
InChIInChI=1S/C23H22N4O3/c1-3-30-23(29)19-13-17-12-16(5-6-18(17)26-19)21-14(2)25-22(27-21)20(28)7-4-15-8-10-24-11-9-15/h5-6,8-13,26H,3-4,7H2,1-2H3,(H,25,27)
InChIKeyCQGHDBNFTFOFTC-UHFFFAOYSA-N
XLogP4.25
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Propyl beta-carboline-3-carboxylate
CID 123662
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
Ageline B
CID 10325639
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
6-Ethynl-9H-beta-carboline-3-carboxylic acid t-butyl ester
CID 49843563
ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710523
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710524
1-methyl-1,6-dihydro-3H-furo[3',4':5,6]pyrido[3,4-b]indol-3-one
CID 10014421

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate (CID 58506174) is ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3nc(C(=O)CCc4ccncc4)[nH]c3C)ccc2[nH]1.
What is the InChIKey of ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is CQGHDBNFTFOFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-30-23(29)19-13-17-12-16(5-6-18(17)26-19)21-14(2)25-22(27-21)20(28)7-4-15-8-10-24-11-9-15/h5-6,8-13,26H,3-4,7H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 58506174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).