2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid

C20H25BrN2O7 — CID 122610058

IUPAC2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid
SMILESCCCC(=O)Oc1[nH]c(CNCC(=O)O)c(-c2ccc(OC)c(OC)c2OC)c1Br
InChIInChI=1S/C20H25BrN2O7/c1-5-6-15(26)30-20-17(21)16(12(23-20)9-22-10-14(24)25)11-7-8-13(27-2)19(29-4)18(11)28-3/h7-8,22-23H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeyDHBODPYAHNQVCY-UHFFFAOYSA-N
MW485.33 g/mol
LogP3.35
Rot. Bonds11

About 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid

2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid (PubChem CID 122610058) has the molecular formula C20H25BrN2O7 and a molecular weight of 485.33 g/mol. Its IUPAC name is 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid
PubChem CID122610058
Molecular FormulaC20H25BrN2O7
Molecular Weight485.33 g/mol
Exact Mass484.08
IUPAC Name2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid
SMILESCCCC(=O)Oc1[nH]c(CNCC(=O)O)c(-c2ccc(OC)c(OC)c2OC)c1Br
InChIInChI=1S/C20H25BrN2O7/c1-5-6-15(26)30-20-17(21)16(12(23-20)9-22-10-14(24)25)11-7-8-13(27-2)19(29-4)18(11)28-3/h7-8,22-23H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeyDHBODPYAHNQVCY-UHFFFAOYSA-N
XLogP3.35
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2-aminoethyl)-3-chloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl] butanoate
CID 122610063
methyl 3-(3-methoxy-3-oxoprop-1-enyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 134419890
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 134419834
3-[(2-bromo-3,4-dimethoxyphenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912182
5-ethyl-3-(2-methoxyethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808555
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
ethyl 5-(aminomethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 144808510
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]acetic acid
CID 119171700
N-propan-2-yl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43400025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid?
The IUPAC name of 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid (CID 122610058) is 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid is CCCC(=O)Oc1[nH]c(CNCC(=O)O)c(-c2ccc(OC)c(OC)c2OC)c1Br.
What is the InChIKey of 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid?
The InChIKey is DHBODPYAHNQVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O7/c1-5-6-15(26)30-20-17(21)16(12(23-20)9-22-10-14(24)25)11-7-8-13(27-2)19(29-4)18(11)28-3/h7-8,22-23H,5-6,9-10H2,1-4H3,(H,24,25).
What are the key properties of 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid?
2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid has a molecular weight of 485.33 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-5-butanoyloxy-3-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]methylamino]acetic acid is sourced from PubChem (CID 122610058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).