2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid

C28H28ClN3O5S — CID 68895388

IUPAC2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H28ClN3O5S/c1-18(2)27(28(34)35)32(22-9-5-7-20(29)15-22)38(36,37)23-10-6-8-21(16-23)31-26(33)14-13-19-17-30-25-12-4-3-11-24(19)25/h3-12,15-18,27,30H,13-14H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyLHUHLEOQZMJBDC-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.70
Rot. Bonds10

About 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid

2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid (PubChem CID 68895388) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid
PubChem CID68895388
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Name2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H28ClN3O5S/c1-18(2)27(28(34)35)32(22-9-5-7-20(29)15-22)38(36,37)23-10-6-8-21(16-23)31-26(33)14-13-19-17-30-25-12-4-3-11-24(19)25/h3-12,15-18,27,30H,13-14H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyLHUHLEOQZMJBDC-UHFFFAOYSA-N
XLogP5.70
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic 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

2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid
CID 68899097
3-(1H-indol-3-yl)-N-(3-sulfamoylphenyl)propanamide
CID 26580490
N-(3-chlorophenyl)-4-(1H-indol-3-yl)butanamide
CID 7900117
3-(1H-indol-3-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26856264
N-(3-bromophenyl)-3-(1H-indol-3-yl)propanamide
CID 7732917
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-(1H-indol-3-yl)propanamide
CID 4964161
N-(4-ethylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
CID 42021517
4-(1H-indol-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 7926214
3-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2129206
N-(3-cyanophenyl)-3-(1H-indol-3-yl)propanamide
CID 2522746
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(1H-indol-3-yl)propanamide
CID 26761049
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(1H-indol-3-yl)propanamide
CID 5213116

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid (CID 68895388) is 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid is CC(C)C(C(=O)O)N(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid?
The InChIKey is LHUHLEOQZMJBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-18(2)27(28(34)35)32(22-9-5-7-20(29)15-22)38(36,37)23-10-6-8-21(16-23)31-26(33)14-13-19-17-30-25-12-4-3-11-24(19)25/h3-12,15-18,27,30H,13-14H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid?
2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid has a molecular weight of 554.07 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-[3-[3-(1H-indol-3-yl)propanoylamino]phenyl]sulfonylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 68895388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).