2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid

C23H22ClN3O4 — CID 23286035

IUPAC2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid
SMILESCc1cc(C(C)c2ccc(NC(=O)NCC(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c1-13-11-19(27-21(13)22(30)16-3-7-17(24)8-4-16)14(2)15-5-9-18(10-6-15)26-23(31)25-12-20(28)29/h3-11,14,27H,12H2,1-2H3,(H,28,29)(H2,25,26,31)
InChIKeyWBAZLKUHOLKWRY-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.57
Rot. Bonds7

About 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid

2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid (PubChem CID 23286035) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid
PubChem CID23286035
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid
SMILESCc1cc(C(C)c2ccc(NC(=O)NCC(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c1-13-11-19(27-21(13)22(30)16-3-7-17(24)8-4-16)14(2)15-5-9-18(10-6-15)26-23(31)25-12-20(28)29/h3-11,14,27H,12H2,1-2H3,(H,28,29)(H2,25,26,31)
InChIKeyWBAZLKUHOLKWRY-UHFFFAOYSA-N
XLogP4.57
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid (CID 23286035) is 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid is Cc1cc(C(C)c2ccc(NC(=O)NCC(=O)O)cc2)[nH]c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid?
The InChIKey is WBAZLKUHOLKWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-13-11-19(27-21(13)22(30)16-3-7-17(24)8-4-16)14(2)15-5-9-18(10-6-15)26-23(31)25-12-20(28)29/h3-11,14,27H,12H2,1-2H3,(H,28,29)(H2,25,26,31).
What are the key properties of 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid?
2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid has a molecular weight of 439.90 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]carbamoylamino]acetic acid is sourced from PubChem (CID 23286035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).