methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

C23H30N2O7 — CID 134419890

IUPACmethyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCCNCc1[nH]c(C(=O)OC)c(C=CC(=O)OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H30N2O7/c1-7-12-24-13-16-19(15-8-10-17(28-2)22(31-5)21(15)30-4)14(9-11-18(26)29-3)20(25-16)23(27)32-6/h8-11,24-25H,7,12-13H2,1-6H3
InChIKeyLCLPOOLGXVASNA-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.18
Rot. Bonds11

About methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate

methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 134419890) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID134419890
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namemethyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCCNCc1[nH]c(C(=O)OC)c(C=CC(=O)OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H30N2O7/c1-7-12-24-13-16-19(15-8-10-17(28-2)22(31-5)21(15)30-4)14(9-11-18(26)29-3)20(25-16)23(27)32-6/h8-11,24-25H,7,12-13H2,1-6H3
InChIKeyLCLPOOLGXVASNA-UHFFFAOYSA-N
XLogP3.18
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 144808510
3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 134419834
2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid
CID 122610058
5-ethyl-3-(2-methoxyethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808555
5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 134419938
methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308073
2-[4-ethenyl-5-methyl-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]ethanamine
CID 163902113
methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137117916
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308075

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate (CID 134419890) is methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is CCCNCc1[nH]c(C(=O)OC)c(C=CC(=O)OC)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is LCLPOOLGXVASNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-7-12-24-13-16-19(15-8-10-17(28-2)22(31-5)21(15)30-4)14(9-11-18(26)29-3)20(25-16)23(27)32-6/h8-11,24-25H,7,12-13H2,1-6H3.
What are the key properties of methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate?
methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 134419890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).