benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate

C34H27ClF4N4O5S — CID 175407582

IUPACbenzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate
SMILESNC(C(=O)OCc1ccccc1)C(=O)n1cc(NC(=O)Nc2ccc(OCC(SC(F)(F)F)c3ccccc3)cc2)c2cc(Cl)c(F)cc21
InChIInChI=1S/C34H27ClF4N4O5S/c35-25-15-24-27(17-43(28(24)16-26(25)36)31(44)30(40)32(45)48-18-20-7-3-1-4-8-20)42-33(46)41-22-11-13-23(14-12-22)47-19-29(49-34(37,38)39)21-9-5-2-6-10-21/h1-17,29-30H,18-19,40H2,(H2,41,42,46)
InChIKeyQIAOSUBHWSJAQZ-UHFFFAOYSA-N
MW715.13 g/mol
LogP8.16
Rot. Bonds11

About benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate

benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate (PubChem CID 175407582) has the molecular formula C34H27ClF4N4O5S and a molecular weight of 715.13 g/mol. Its IUPAC name is benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate
PubChem CID175407582
Molecular FormulaC34H27ClF4N4O5S
Molecular Weight715.13 g/mol
Exact Mass714.13
IUPAC Namebenzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate
SMILESNC(C(=O)OCc1ccccc1)C(=O)n1cc(NC(=O)Nc2ccc(OCC(SC(F)(F)F)c3ccccc3)cc2)c2cc(Cl)c(F)cc21
InChIInChI=1S/C34H27ClF4N4O5S/c35-25-15-24-27(17-43(28(24)16-26(25)36)31(44)30(40)32(45)48-18-20-7-3-1-4-8-20)42-33(46)41-22-11-13-23(14-12-22)47-19-29(49-34(37,38)39)21-9-5-2-6-10-21/h1-17,29-30H,18-19,40H2,(H2,41,42,46)
InChIKeyQIAOSUBHWSJAQZ-UHFFFAOYSA-N
XLogP8.16
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.13
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
CID 175407798
2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175408133
2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175407812
1-(4-phenylmethoxyphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108992623
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 6975658
2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175407809
1-(4-ethoxyphenyl)-3-(1-ethylindol-3-yl)urea
CID 18582412
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
2-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]carbamoyl]benzamide
CID 20524381
2-chloro-N-[(1R)-3-oxo-1-phenyl-3-(4-phenylmethoxyanilino)propyl]benzamide
CID 2087143
2-amino-N-(3,5-dichloro-4-fluorophenyl)-3-phenylpropanamide
CID 107574453

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate?
The IUPAC name of benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate (CID 175407582) is benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate.
What is the SMILES notation for benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate?
The canonical SMILES for benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate is NC(C(=O)OCc1ccccc1)C(=O)n1cc(NC(=O)Nc2ccc(OCC(SC(F)(F)F)c3ccccc3)cc2)c2cc(Cl)c(F)cc21.
What is the InChIKey of benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate?
The InChIKey is QIAOSUBHWSJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF4N4O5S/c35-25-15-24-27(17-43(28(24)16-26(25)36)31(44)30(40)32(45)48-18-20-7-3-1-4-8-20)42-33(46)41-22-11-13-23(14-12-22)47-19-29(49-34(37,38)39)21-9-5-2-6-10-21/h1-17,29-30H,18-19,40H2,(H2,41,42,46).
What are the key properties of benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate?
benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate has a molecular weight of 715.13 g/mol, XLogP of 8.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-[5-chloro-6-fluoro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate is sourced from PubChem (CID 175407582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).