2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid

C33H26ClF3N4O4S2 — CID 175407809

IUPAC2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(SCc3ccc(SC(F)(F)F)cc3)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C33H26ClF3N4O4S2/c34-22-7-14-29-27(15-22)28(18-41(29)31(44)26-4-2-1-3-21(26)16-38-17-30(42)43)40-32(45)39-23-8-12-24(13-9-23)46-19-20-5-10-25(11-6-20)47-33(35,36)37/h1-15,18,38H,16-17,19H2,(H,42,43)(H2,39,40,45)
InChIKeyFAPVNTIDNPAMHN-UHFFFAOYSA-N
MW699.18 g/mol
LogP8.71
Rot. Bonds11

About 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid

2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid (PubChem CID 175407809) has the molecular formula C33H26ClF3N4O4S2 and a molecular weight of 699.18 g/mol. Its IUPAC name is 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
PubChem CID175407809
Molecular FormulaC33H26ClF3N4O4S2
Molecular Weight699.18 g/mol
Exact Mass698.10
IUPAC Name2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(SCc3ccc(SC(F)(F)F)cc3)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C33H26ClF3N4O4S2/c34-22-7-14-29-27(15-22)28(18-41(29)31(44)26-4-2-1-3-21(26)16-38-17-30(42)43)40-32(45)39-23-8-12-24(13-9-23)46-19-20-5-10-25(11-6-20)47-33(35,36)37/h1-15,18,38H,16-17,19H2,(H,42,43)(H2,39,40,45)
InChIKeyFAPVNTIDNPAMHN-UHFFFAOYSA-N
XLogP8.71
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.18
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175407812
benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
CID 175407798
2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175888326
[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 175407818
ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407579
2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175408133
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
2-(4-chloro-2-fluorophenyl)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 100757828
N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide
CID 20524501
ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407692
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid (CID 175407809) is 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid is O=C(O)CNCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(SCc3ccc(SC(F)(F)F)cc3)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
The InChIKey is FAPVNTIDNPAMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3N4O4S2/c34-22-7-14-29-27(15-22)28(18-41(29)31(44)26-4-2-1-3-21(26)16-38-17-30(42)43)40-32(45)39-23-8-12-24(13-9-23)46-19-20-5-10-25(11-6-20)47-33(35,36)37/h1-15,18,38H,16-17,19H2,(H,42,43)(H2,39,40,45).
What are the key properties of 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid?
2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid has a molecular weight of 699.18 g/mol, XLogP of 8.71, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 175407809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).