[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride

C26H21Cl2F3N4O4S — CID 175407818

IUPAC[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H20ClF3N4O4S.ClH/c27-16-5-10-22-20(11-16)21(33-25(37)32-17-6-8-18(9-7-17)39-26(28,29)30)13-34(22)24(36)19-4-2-1-3-15(19)14-38-23(35)12-31;/h1-11,13H,12,14,31H2,(H2,32,33,37);1H
InChIKeyBZHQTQCBZMKMLD-UHFFFAOYSA-N
MW613.45 g/mol
LogP6.66
Rot. Bonds7

About [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride

[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride (PubChem CID 175407818) has the molecular formula C26H21Cl2F3N4O4S and a molecular weight of 613.45 g/mol. Its IUPAC name is [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride
PubChem CID175407818
Molecular FormulaC26H21Cl2F3N4O4S
Molecular Weight613.45 g/mol
Exact Mass612.06
IUPAC Name[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H20ClF3N4O4S.ClH/c27-16-5-10-22-20(11-16)21(33-25(37)32-17-6-8-18(9-7-17)39-26(28,29)30)13-34(22)24(36)19-4-2-1-3-15(19)14-38-23(35)12-31;/h1-11,13H,12,14,31H2,(H2,32,33,37);1H
InChIKeyBZHQTQCBZMKMLD-UHFFFAOYSA-N
XLogP6.66
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.45
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride?
The IUPAC name of [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride (CID 175407818) is [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride?
The canonical SMILES for [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride is Cl.NCC(=O)OCc1ccccc1C(=O)n1cc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)c2cc(Cl)ccc21.
What is the InChIKey of [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride?
The InChIKey is BZHQTQCBZMKMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O4S.ClH/c27-16-5-10-22-20(11-16)21(33-25(37)32-17-6-8-18(9-7-17)39-26(28,29)30)13-34(22)24(36)19-4-2-1-3-15(19)14-38-23(35)12-31;/h1-11,13H,12,14,31H2,(H2,32,33,37);1H.
What are the key properties of [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride?
[2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride has a molecular weight of 613.45 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl 2-aminoacetate;hydrochloride is sourced from PubChem (CID 175407818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).