N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride

C26H26Cl3F3N4O3 — CID 11556242

IUPACN-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride
SMILESCC(C)Oc1ccc(-n2c(C(=O)NCCN)c(Cl)c3cc(Oc4ccc(C(F)(F)F)cn4)ccc32)cc1.Cl.Cl
InChIInChI=1S/C26H24ClF3N4O3.2ClH/c1-15(2)36-18-6-4-17(5-7-18)34-21-9-8-19(37-22-10-3-16(14-33-22)26(28,29)30)13-20(21)23(27)24(34)25(35)32-12-11-31;;/h3-10,13-15H,11-12,31H2,1-2H3,(H,32,35);2*1H
InChIKeyQTWSKRHHVIAFHS-UHFFFAOYSA-N
MW605.87 g/mol
LogP6.81
Rot. Bonds8

About N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride

N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride (PubChem CID 11556242) has the molecular formula C26H26Cl3F3N4O3 and a molecular weight of 605.87 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride
PubChem CID11556242
Molecular FormulaC26H26Cl3F3N4O3
Molecular Weight605.87 g/mol
Exact Mass604.10
IUPAC NameN-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride
SMILESCC(C)Oc1ccc(-n2c(C(=O)NCCN)c(Cl)c3cc(Oc4ccc(C(F)(F)F)cn4)ccc32)cc1.Cl.Cl
InChIInChI=1S/C26H24ClF3N4O3.2ClH/c1-15(2)36-18-6-4-17(5-7-18)34-21-9-8-19(37-22-10-3-16(14-33-22)26(28,29)30)13-20(21)23(27)24(34)25(35)32-12-11-31;;/h3-10,13-15H,11-12,31H2,1-2H3,(H,32,35);2*1H
InChIKeyQTWSKRHHVIAFHS-UHFFFAOYSA-N
XLogP6.81
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.87
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride (CID 11556242) is N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride is CC(C)Oc1ccc(-n2c(C(=O)NCCN)c(Cl)c3cc(Oc4ccc(C(F)(F)F)cn4)ccc32)cc1.Cl.Cl.
What is the InChIKey of N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride?
The InChIKey is QTWSKRHHVIAFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3.2ClH/c1-15(2)36-18-6-4-17(5-7-18)34-21-9-8-19(37-22-10-3-16(14-33-22)26(28,29)30)13-20(21)23(27)24(34)25(35)32-12-11-31;;/h3-10,13-15H,11-12,31H2,1-2H3,(H,32,35);2*1H.
What are the key properties of N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride?
N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride has a molecular weight of 605.87 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-chloro-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 11556242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).