[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C27H22ClF2N3O4S — CID 3959526

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C27H22ClF2N3O4S/c28-21-7-3-1-6-20(21)25(35)33-23(13-16-14-31-22-8-4-2-5-19(16)22)26(36)37-15-24(34)32-17-9-11-18(12-10-17)38-27(29)30/h1-12,14,23,27,31H,13,15H2,(H,32,34)(H,33,35)
InChIKeyIFAYUQSSVUQRTR-UHFFFAOYSA-N
MW558.01 g/mol
LogP5.66
Rot. Bonds10

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3959526) has the molecular formula C27H22ClF2N3O4S and a molecular weight of 558.01 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3959526
Molecular FormulaC27H22ClF2N3O4S
Molecular Weight558.01 g/mol
Exact Mass557.10
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C27H22ClF2N3O4S/c28-21-7-3-1-6-20(21)25(35)33-23(13-16-14-31-22-8-4-2-5-19(16)22)26(36)37-15-24(34)32-17-9-11-18(12-10-17)38-27(29)30/h1-12,14,23,27,31H,13,15H2,(H,32,34)(H,33,35)
InChIKeyIFAYUQSSVUQRTR-UHFFFAOYSA-N
XLogP5.66
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.01
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2385759
2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide
CID 46520929
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4184240
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2400552
methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
CID 24639140
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
CID 40858233

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 3959526) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is O=C(COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is IFAYUQSSVUQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N3O4S/c28-21-7-3-1-6-20(21)25(35)33-23(13-16-14-31-22-8-4-2-5-19(16)22)26(36)37-15-24(34)32-17-9-11-18(12-10-17)38-27(29)30/h1-12,14,23,27,31H,13,15H2,(H,32,34)(H,33,35).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 558.01 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3959526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).