5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C18H19F4N3O3 — CID 131747448

IUPAC5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(C3=CCCNC3)c2c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN3O.C2HF3O2/c1-8-9(2)20-15-11(16(18)21)6-12(17)14(13(8)15)10-4-3-5-19-7-10;3-2(4,5)1(6)7/h4,6,19-20H,3,5,7H2,1-2H3,(H2,18,21);(H,6,7)
InChIKeyKRKZMGFYDWYGPO-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.03
Rot. Bonds2

About 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131747448) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131747448
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(C3=CCCNC3)c2c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN3O.C2HF3O2/c1-8-9(2)20-15-11(16(18)21)6-12(17)14(13(8)15)10-4-3-5-19-7-10;3-2(4,5)1(6)7/h4,6,19-20H,3,5,7H2,1-2H3,(H2,18,21);(H,6,7)
InChIKeyKRKZMGFYDWYGPO-UHFFFAOYSA-N
XLogP3.03
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 131747448) is 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1[nH]c2c(C(N)=O)cc(F)c(C3=CCCNC3)c2c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KRKZMGFYDWYGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O.C2HF3O2/c1-8-9(2)20-15-11(16(18)21)6-12(17)14(13(8)15)10-4-3-5-19-7-10;3-2(4,5)1(6)7/h4,6,19-20H,3,5,7H2,1-2H3,(H2,18,21);(H,6,7).
What are the key properties of 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 401.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131747448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).