4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide

C25H20ClN3O4S — CID 55837192

IUPAC4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIInChI=1S/C25H20ClN3O4S/c1-2-17-6-5-8-20(14-17)28-24(30)16-27-25(31)19-10-11-21(26)23(15-19)34(32,33)29-13-12-18-7-3-4-9-22(18)29/h1,3-11,14-15H,12-13,16H2,(H,27,31)(H,28,30)
InChIKeyVCXMEKRHGVMRNG-UHFFFAOYSA-N
MW493.97 g/mol
LogP3.44
Rot. Bonds6

About 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide

4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide (PubChem CID 55837192) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
PubChem CID55837192
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC Name4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIInChI=1S/C25H20ClN3O4S/c1-2-17-6-5-8-20(14-17)28-24(30)16-27-25(31)19-10-11-21(26)23(15-19)34(32,33)29-13-12-18-7-3-4-9-22(18)29/h1,3-11,14-15H,12-13,16H2,(H,27,31)(H,28,30)
InChIKeyVCXMEKRHGVMRNG-UHFFFAOYSA-N
XLogP3.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 55335884
4-chloro-N-[4-(diethylamino)phenyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 4591412
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575248
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-fluorophenyl)benzamide
CID 55916648
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
methyl 1-[[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]cyclopentane-1-carboxylate
CID 55571417
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-propoxyphenyl)benzamide
CID 26898070
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2410495
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 2541060
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 36517163

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide (CID 55837192) is 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide is C#Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1.
What is the InChIKey of 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
The InChIKey is VCXMEKRHGVMRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-2-17-6-5-8-20(14-17)28-24(30)16-27-25(31)19-10-11-21(26)23(15-19)34(32,33)29-13-12-18-7-3-4-9-22(18)29/h1,3-11,14-15H,12-13,16H2,(H,27,31)(H,28,30).
What are the key properties of 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide?
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 55837192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).