3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

C16H16BrNO5 — CID 144808547

IUPAC3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESC=Cc1[nH]c(C(=O)O)c(Br)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H16BrNO5/c1-5-9-11(12(17)13(18-9)16(19)20)8-6-7-10(21-2)15(23-4)14(8)22-3/h5-7,18H,1H2,2-4H3,(H,19,20)
InChIKeyLGFLHWNOQUKENW-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.81
Rot. Bonds6

About 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 144808547) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID144808547
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESC=Cc1[nH]c(C(=O)O)c(Br)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H16BrNO5/c1-5-9-11(12(17)13(18-9)16(19)20)8-6-7-10(21-2)15(23-4)14(8)22-3/h5-7,18H,1H2,2-4H3,(H,19,20)
InChIKeyLGFLHWNOQUKENW-UHFFFAOYSA-N
XLogP3.81
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 136948472
3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 137037401
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
1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
CID 118550411
2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid
CID 45032309
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
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid
CID 122610058
methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137117916

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 144808547) is 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is C=Cc1[nH]c(C(=O)O)c(Br)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is LGFLHWNOQUKENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-5-9-11(12(17)13(18-9)16(19)20)8-6-7-10(21-2)15(23-4)14(8)22-3/h5-7,18H,1H2,2-4H3,(H,19,20).
What are the key properties of 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 144808547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).