methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate

C29H28N4O4 — CID 123803357

IUPACmethyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(NC(=O)c2cc(C=CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cn2C)c1
InChIInChI=1S/C29H28N4O4/c1-18-11-21(29(36)37-4)14-24(12-18)31-28(35)26-13-19(16-32(26)2)5-10-27(34)25-15-22(17-33(25)3)20-6-8-23(30)9-7-20/h5-17H,30H2,1-4H3,(H,31,35)
InChIKeyXJZKMWBAEVBKRU-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.86
Rot. Bonds7

About methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate

methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate (PubChem CID 123803357) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate
PubChem CID123803357
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Namemethyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(NC(=O)c2cc(C=CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cn2C)c1
InChIInChI=1S/C29H28N4O4/c1-18-11-21(29(36)37-4)14-24(12-18)31-28(35)26-13-19(16-32(26)2)5-10-27(34)25-15-22(17-33(25)3)20-6-8-23(30)9-7-20/h5-17H,30H2,1-4H3,(H,31,35)
InChIKeyXJZKMWBAEVBKRU-UHFFFAOYSA-N
XLogP4.86
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate with MolForge

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Related Compounds

methyl 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 126639866
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
methyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61117355
4-(4-aminophenyl)-N,1-dimethylpyrrole-2-carboxamide
CID 134449881
methyl 4-[[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 160927737
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
methyl 1-methyl-5-[[1-methyl-4-[[1-methyl-4-(4-methylphenyl)pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylate
CID 118070958
methyl 4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboxylate
CID 117223159
methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 69156537
ethyl 4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoate
CID 61112295
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390
4-amino-N-(3,5-dimethoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43642860

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate?
The IUPAC name of methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate (CID 123803357) is methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate?
The canonical SMILES for methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate is COC(=O)c1cc(C)cc(NC(=O)c2cc(C=CC(=O)c3cc(-c4ccc(N)cc4)cn3C)cn2C)c1.
What is the InChIKey of methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate?
The InChIKey is XJZKMWBAEVBKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-18-11-21(29(36)37-4)14-24(12-18)31-28(35)26-13-19(16-32(26)2)5-10-27(34)25-15-22(17-33(25)3)20-6-8-23(30)9-7-20/h5-17H,30H2,1-4H3,(H,31,35).
What are the key properties of methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate?
methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate has a molecular weight of 496.57 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-3-oxoprop-1-enyl]-1-methylpyrrole-2-carbonyl]amino]-5-methylbenzoate is sourced from PubChem (CID 123803357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).