4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid

C31H30BrN3O4 — CID 69266589

IUPAC4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid
SMILESCOc1ccccc1CC1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2cccc(Br)c2)c1-c1ccccc1
InChIInChI=1S/C31H30BrN3O4/c1-21-17-27(29(22-9-4-3-5-10-22)35(21)25-13-8-12-24(32)19-25)30(36)34-16-15-33(31(37)38)20-26(34)18-23-11-6-7-14-28(23)39-2/h3-14,17,19,26H,15-16,18,20H2,1-2H3,(H,37,38)
InChIKeyXMPHCKSQAPQMRX-UHFFFAOYSA-N
MW588.50 g/mol
LogP6.27
Rot. Bonds6

About 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid

4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 69266589) has the molecular formula C31H30BrN3O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid
PubChem CID69266589
Molecular FormulaC31H30BrN3O4
Molecular Weight588.50 g/mol
Exact Mass587.14
IUPAC Name4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid
SMILESCOc1ccccc1CC1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2cccc(Br)c2)c1-c1ccccc1
InChIInChI=1S/C31H30BrN3O4/c1-21-17-27(29(22-9-4-3-5-10-22)35(21)25-13-8-12-24(32)19-25)30(36)34-16-15-33(31(37)38)20-26(34)18-23-11-6-7-14-28(23)39-2/h3-14,17,19,26H,15-16,18,20H2,1-2H3,(H,37,38)
InChIKeyXMPHCKSQAPQMRX-UHFFFAOYSA-N
XLogP6.27
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic 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

(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68663526
(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid
CID 68664316
(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 69267424
[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
CID 59324495
(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665088
(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665561
(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665328
(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68664986
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59325209
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 136579748

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid (CID 69266589) is 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid is COc1ccccc1CC1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2cccc(Br)c2)c1-c1ccccc1.
What is the InChIKey of 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is XMPHCKSQAPQMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN3O4/c1-21-17-27(29(22-9-4-3-5-10-22)35(21)25-13-8-12-24(32)19-25)30(36)34-16-15-33(31(37)38)20-26(34)18-23-11-6-7-14-28(23)39-2/h3-14,17,19,26H,15-16,18,20H2,1-2H3,(H,37,38).
What are the key properties of 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid?
4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 588.50 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69266589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).