2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide

C25H22ClN3O2S — CID 46520929

IUPAC2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide
SMILESCSc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-32-18-12-10-17(11-13-18)28-25(31)23(29-24(30)20-7-2-4-8-21(20)26)14-16-15-27-22-9-5-3-6-19(16)22/h2-13,15,23,27H,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyMYWZJFGUPQUTPD-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.52
Rot. Bonds7

About 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide

2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide (PubChem CID 46520929) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide
PubChem CID46520929
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide
SMILESCSc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-32-18-12-10-17(11-13-18)28-25(31)23(29-24(30)20-7-2-4-8-21(20)26)14-16-15-27-22-9-5-3-6-19(16)22/h2-13,15,23,27H,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyMYWZJFGUPQUTPD-UHFFFAOYSA-N
XLogP5.52
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 24639140
2-chloro-N-[1-(3-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 24638904
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
N-[1-(2-acetylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 43011742
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide
CID 42954280
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide
CID 43045761
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3959526
2-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 24539135
N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
CID 46442024
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide (CID 46520929) is 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide is CSc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide?
The InChIKey is MYWZJFGUPQUTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-32-18-12-10-17(11-13-18)28-25(31)23(29-24(30)20-7-2-4-8-21(20)26)14-16-15-27-22-9-5-3-6-19(16)22/h2-13,15,23,27H,14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide?
2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide has a molecular weight of 463.99 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 46520929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).