[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride

C27H31Cl2F3N4O4 — CID 175407634

IUPAC[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
SMILESCN(C)C(C)(C)COC(=O)CCCC(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C27H30ClF3N4O4.ClH/c1-26(2,34(3)4)16-39-24(37)7-5-6-23(36)35-15-21(20-14-18(28)10-13-22(20)35)33-25(38)32-19-11-8-17(9-12-19)27(29,30)31;/h8-15H,5-7,16H2,1-4H3,(H2,32,33,38);1H
InChIKeyAMGWGRPFMHYKHR-UHFFFAOYSA-N
MW603.47 g/mol
LogP7.07
Rot. Bonds9

About [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride

[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride (PubChem CID 175407634) has the molecular formula C27H31Cl2F3N4O4 and a molecular weight of 603.47 g/mol. Its IUPAC name is [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Name[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
PubChem CID175407634
Molecular FormulaC27H31Cl2F3N4O4
Molecular Weight603.47 g/mol
Exact Mass602.17
IUPAC Name[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
SMILESCN(C)C(C)(C)COC(=O)CCCC(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc21.Cl
InChIInChI=1S/C27H30ClF3N4O4.ClH/c1-26(2,34(3)4)16-39-24(37)7-5-6-23(36)35-15-21(20-14-18(28)10-13-22(20)35)33-25(38)32-19-11-8-17(9-12-19)27(29,30)31;/h8-15H,5-7,16H2,1-4H3,(H2,32,33,38);1H
InChIKeyAMGWGRPFMHYKHR-UHFFFAOYSA-N
XLogP7.07
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.47
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(dimethylamino)-2-methylpropan-2-yl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407590
ethyl 5-[5-chloro-3-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407579
ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407605
ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate
CID 175407606
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
ethyl 5-[5-chloro-3-[[4-[2-phenyl-2-(trifluoromethylsulfanyl)ethoxy]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate;hydrochloride
CID 175407692
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
CID 175407732
ethyl 2-(dimethylamino)-5-[5-fluoro-3-[[4-fluoro-3-(trifluoromethylsulfanylmethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate
CID 175407758
2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175408133
benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
CID 175407798
[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride?
The IUPAC name of [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride (CID 175407634) is [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride?
The canonical SMILES for [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride is CN(C)C(C)(C)COC(=O)CCCC(=O)n1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc21.Cl.
What is the InChIKey of [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride?
The InChIKey is AMGWGRPFMHYKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N4O4.ClH/c1-26(2,34(3)4)16-39-24(37)7-5-6-23(36)35-15-21(20-14-18(28)10-13-22(20)35)33-25(38)32-19-11-8-17(9-12-19)27(29,30)31;/h8-15H,5-7,16H2,1-4H3,(H2,32,33,38);1H.
What are the key properties of [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride?
[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride has a molecular weight of 603.47 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 175407634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).