3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one

C58H47F6N9O3 — CID 118606897

IUPAC3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1CC(C(F)(F)F)Cc2[nH]c(-c3ccncc3)c(Nc3cccc(F)c3)c21.O=C1CCCc2[nH]c(-c3ccncc3)c(Nc3ccc(F)cc3)c21.O=C1CCCc2[nH]c(-c3ccncc3)c(Nc3cccc(F)c3)c21
InChIInChI=1S/C20H15F4N3O.2C19H16FN3O/c21-13-2-1-3-14(10-13)26-19-17-15(8-12(9-16(17)28)20(22,23)24)27-18(19)11-4-6-25-7-5-11;20-13-3-1-4-14(11-13)22-19-17-15(5-2-6-16(17)24)23-18(19)12-7-9-21-10-8-12;20-13-4-6-14(7-5-13)22-19-17-15(2-1-3-16(17)24)23-18(19)12-8-10-21-11-9-12/h1-7,10,12,26-27H,8-9H2;1,3-4,7-11,22-23H,2,5-6H2;4-11,22-23H,1-3H2
InChIKeyKGORUMOTPKXZPT-UHFFFAOYSA-N
MW1032.06 g/mol
LogP14.22
Rot. Bonds9

About 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one

3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one (PubChem CID 118606897) has the molecular formula C58H47F6N9O3 and a molecular weight of 1032.06 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one
PubChem CID118606897
Molecular FormulaC58H47F6N9O3
Molecular Weight1032.06 g/mol
Exact Mass1031.37
IUPAC Name3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1CC(C(F)(F)F)Cc2[nH]c(-c3ccncc3)c(Nc3cccc(F)c3)c21.O=C1CCCc2[nH]c(-c3ccncc3)c(Nc3ccc(F)cc3)c21.O=C1CCCc2[nH]c(-c3ccncc3)c(Nc3cccc(F)c3)c21
InChIInChI=1S/C20H15F4N3O.2C19H16FN3O/c21-13-2-1-3-14(10-13)26-19-17-15(8-12(9-16(17)28)20(22,23)24)27-18(19)11-4-6-25-7-5-11;20-13-3-1-4-14(11-13)22-19-17-15(5-2-6-16(17)24)23-18(19)12-7-9-21-10-8-12;20-13-4-6-14(7-5-13)22-19-17-15(2-1-3-16(17)24)23-18(19)12-8-10-21-11-9-12/h1-7,10,12,26-27H,8-9H2;1,3-4,7-11,22-23H,2,5-6H2;4-11,22-23H,1-3H2
InChIKeyKGORUMOTPKXZPT-UHFFFAOYSA-N
XLogP14.22
TPSA173.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.06
LogP ≤ 514.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one with MolForge

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Related Compounds

US10428044, Example 402
CID 118606696
US10428044, Example 6
CID 118606829
US10428044, Example 60
CID 118606892
US10428044, Example 42
CID 118606898
US10428044, Example 41
CID 118606899
US10428044, Example 43
CID 118606900
US10428044, Example 129
CID 118606940
US10428044, Example 51
CID 118606952
US10428044, Example 438
CID 118606989
US10428044, Example 31
CID 118607019
Intermediate 1-11-13
CID 118607020
Intermediate 1-2-62
CID 118607051

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one (CID 118606897) is 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one is O=C1CC(C(F)(F)F)Cc2[nH]c(-c3ccncc3)c(Nc3cccc(F)c3)c21.O=C1CCCc2[nH]c(-c3ccncc3)c(Nc3ccc(F)cc3)c21.O=C1CCCc2[nH]c(-c3ccncc3)c(Nc3cccc(F)c3)c21.
What is the InChIKey of 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is KGORUMOTPKXZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O.2C19H16FN3O/c21-13-2-1-3-14(10-13)26-19-17-15(8-12(9-16(17)28)20(22,23)24)27-18(19)11-4-6-25-7-5-11;20-13-3-1-4-14(11-13)22-19-17-15(5-2-6-16(17)24)23-18(19)12-7-9-21-10-8-12;20-13-4-6-14(7-5-13)22-19-17-15(2-1-3-16(17)24)23-18(19)12-8-10-21-11-9-12/h1-7,10,12,26-27H,8-9H2;1,3-4,7-11,22-23H,2,5-6H2;4-11,22-23H,1-3H2.
What are the key properties of 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one?
3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 1032.06 g/mol, XLogP of 14.22, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(4-fluoroanilino)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one;3-(3-fluoroanilino)-2-pyridin-4-yl-6-(trifluoromethyl)-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 118606897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).