1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid

C28H33N3O4S — CID 89210932

IUPAC1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)c2cc(C(=O)NCCS)ccc2N2CCOC21/C=C/c1ccc(N2CCCC2C(=O)O)cc1
InChIInChI=1S/C28H33N3O4S/c1-27(2)22-18-20(25(32)29-13-17-36)7-10-23(22)31-15-16-35-28(27,31)12-11-19-5-8-21(9-6-19)30-14-3-4-24(30)26(33)34/h5-12,18,24,36H,3-4,13-17H2,1-2H3,(H,29,32)(H,33,34)/b12-11+
InChIKeyHUOVBLHSLIKEQD-VAWYXSNFSA-N
MW507.66 g/mol
LogP3.94
Rot. Bonds7

About 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid

1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 89210932) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
PubChem CID89210932
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)c2cc(C(=O)NCCS)ccc2N2CCOC21/C=C/c1ccc(N2CCCC2C(=O)O)cc1
InChIInChI=1S/C28H33N3O4S/c1-27(2)22-18-20(25(32)29-13-17-36)7-10-23(22)31-15-16-35-28(27,31)12-11-19-5-8-21(9-6-19)30-14-3-4-24(30)26(33)34/h5-12,18,24,36H,3-4,13-17H2,1-2H3,(H,29,32)(H,33,34)/b12-11+
InChIKeyHUOVBLHSLIKEQD-VAWYXSNFSA-N
XLogP3.94
TPSA82.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid (CID 89210932) is 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid is CC1(C)c2cc(C(=O)NCCS)ccc2N2CCOC21/C=C/c1ccc(N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HUOVBLHSLIKEQD-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-27(2)22-18-20(25(32)29-13-17-36)7-10-23(22)31-15-16-35-28(27,31)12-11-19-5-8-21(9-6-19)30-14-3-4-24(30)26(33)34/h5-12,18,24,36H,3-4,13-17H2,1-2H3,(H,29,32)(H,33,34)/b12-11+.
What are the key properties of 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid?
1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.66 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4,4-dimethyl-6-(2-sulfanylethylcarbamoyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89210932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).