ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

C21H26N2O7 — CID 144808510

IUPACethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN)c(-c2ccc(OC)c(OC)c2OC)c1/C=C/C(=O)OC
InChIInChI=1S/C21H26N2O7/c1-6-30-21(25)18-12(8-10-16(24)27-3)17(14(11-22)23-18)13-7-9-15(26-2)20(29-5)19(13)28-4/h7-10,23H,6,11,22H2,1-5H3/b10-8+
InChIKeyKMQOGAGZCMDKGD-CSKARUKUSA-N
MW418.45 g/mol
LogP2.53
Rot. Bonds9

About ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 144808510) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID144808510
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Nameethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN)c(-c2ccc(OC)c(OC)c2OC)c1/C=C/C(=O)OC
InChIInChI=1S/C21H26N2O7/c1-6-30-21(25)18-12(8-10-16(24)27-3)17(14(11-22)23-18)13-7-9-15(26-2)20(29-5)19(13)28-4/h7-10,23H,6,11,22H2,1-5H3/b10-8+
InChIKeyKMQOGAGZCMDKGD-CSKARUKUSA-N
XLogP2.53
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 134419890
ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308075
2-[4-ethenyl-5-methyl-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]ethanamine
CID 163902113
5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 134419938
5-ethyl-3-(2-methoxyethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808555
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 2-imino-5-oxo-4-(2,3,4-trimethoxyphenyl)-6H-pyrano[3,2-c]quinoline-3-carboxylate
CID 137316050
[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate
CID 122610063
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
CID 6277559

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (CID 144808510) is ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(CN)c(-c2ccc(OC)c(OC)c2OC)c1/C=C/C(=O)OC.
What is the InChIKey of ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is KMQOGAGZCMDKGD-CSKARUKUSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-6-30-21(25)18-12(8-10-16(24)27-3)17(14(11-22)23-18)13-7-9-15(26-2)20(29-5)19(13)28-4/h7-10,23H,6,11,22H2,1-5H3/b10-8+.
What are the key properties of ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 144808510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).