5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

C18H24N2O6 — CID 134419938

IUPAC5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOCc1c(C(=O)O)[nH]c(CCN)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H24N2O6/c1-23-9-11-14(12(7-8-19)20-15(11)18(21)22)10-5-6-13(24-2)17(26-4)16(10)25-3/h5-6,20H,7-9,19H2,1-4H3,(H,21,22)
InChIKeyCKEPBYXGMUJESK-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.05
Rot. Bonds9

About 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 134419938) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID134419938
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCOCc1c(C(=O)O)[nH]c(CCN)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H24N2O6/c1-23-9-11-14(12(7-8-19)20-15(11)18(21)22)10-5-6-13(24-2)17(26-4)16(10)25-3/h5-6,20H,7-9,19H2,1-4H3,(H,21,22)
InChIKeyCKEPBYXGMUJESK-UHFFFAOYSA-N
XLogP2.05
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-3-(2-methoxyethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808555
[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate
CID 122610063
2-[4-ethenyl-5-methyl-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]ethanamine
CID 163902113
5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 136948472
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 144808510
methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608110
2-[4-(2,3,4-trimethoxyphenyl)phenyl]ethanamine
CID 82039666
3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 137037401
methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 134419890
3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
CID 84743045
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 134419938) is 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is COCc1c(C(=O)O)[nH]c(CCN)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is CKEPBYXGMUJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-23-9-11-14(12(7-8-19)20-15(11)18(21)22)10-5-6-13(24-2)17(26-4)16(10)25-3/h5-6,20H,7-9,19H2,1-4H3,(H,21,22).
What are the key properties of 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 134419938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).