ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate

C26H30N2O4 — CID 4565466

IUPACethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C26H30N2O4/c1-4-32-26(30)23-18-24(21-10-12-22(31-3)13-11-21)28(19(23)2)17-15-25(29)27-16-14-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3,(H,27,29)
InChIKeyXGDVQAODZTUABV-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.40
Rot. Bonds10

About ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate

ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate (PubChem CID 4565466) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate
PubChem CID4565466
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C26H30N2O4/c1-4-32-26(30)23-18-24(21-10-12-22(31-3)13-11-21)28(19(23)2)17-15-25(29)27-16-14-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3,(H,27,29)
InChIKeyXGDVQAODZTUABV-UHFFFAOYSA-N
XLogP4.40
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4-methoxyphenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11292616
ethyl 3-[(4-methoxyphenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11750447
Pyrrolopyridine, 29
CID 16720207
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate
CID 66671848
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
1-benzyl-N-(3,4-difluorobenzyl)-6-ethoxy-2-isopropyl-1H-indole-3-carboxamide
CID 25059487
1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-propoxy-1H-indole-3-carboxamide
CID 25059488
1-Benzyl-N-(3,4-difluorobenzyl)-6-isopropoxy-2-isopropyl-1H-indole-3-carboxamide
CID 25059745
1-(4-Ethoxy-benzoyl)-1H-indole-3-carboxylic acid methyl ester
CID 891308
ethyl 3-(4-isopropoxyphenyl)-3-({[3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]carbonyl}amino)propanoate
CID 16193683
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
6-(4-Methoxy-phenyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one
CID 11162143

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate (CID 4565466) is ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NCCc2ccccc2)c1C.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate?
The InChIKey is XGDVQAODZTUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-32-26(30)23-18-24(21-10-12-22(31-3)13-11-21)28(19(23)2)17-15-25(29)27-16-14-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3,(H,27,29).
What are the key properties of ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate?
ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-2-methyl-1-[3-oxo-3-(2-phenylethylamino)propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 4565466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).