N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid

C96H91BF12N12O11S3 — CID 162238968

IUPACN-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)NS(C)(=O)=O)ccc2n1-c1ccc(F)cc1.CC(C)Oc1cc2cc(S(=O)(=O)O)c(F)cc2n1-c1ccc(F)cc1.CN(c1cc2cc(C(F)(F)F)ccc2n1-c1ccc(F)cc1)C1CC1.CN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.CNS(=O)(=O)c1ccc2c(c1)cc(N(C)C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C21H16BF4N3O2.C20H22FN3O3S.C19H16F4N2.C19H22FN3O2S.C17H15F2NO4S/c1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;1-13(2)23(3)19-12-15-11-14(20(25)22-28(4,26)27)5-10-18(15)24(19)17-8-6-16(21)7-9-17;1-24(15-7-8-15)18-11-12-10-13(19(21,22)23)2-9-17(12)25(18)16-5-3-14(20)4-6-16;1-13(2)22(4)19-12-14-11-17(26(24,25)21-3)9-10-18(14)23(19)16-7-5-15(20)6-8-16;1-10(2)24-17-8-11-7-16(25(21,22)23)14(19)9-15(11)20(17)13-5-3-12(18)4-6-13/h2-12,30-31H,1H3;5-13H,1-4H3,(H,22,25);2-6,9-11,15H,7-8H2,1H3;5-13,21H,1-4H3;3-10H,1-2H3,(H,21,22,23)
InChIKeyZWLGCSSQCZLYGO-UHFFFAOYSA-N
MW1923.85 g/mol
LogP19.79
Rot. Bonds21

About N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid

N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid (PubChem CID 162238968) has the molecular formula C96H91BF12N12O11S3 and a molecular weight of 1923.85 g/mol. Its IUPAC name is N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid.

Molecular Properties

Compound NameN-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid
PubChem CID162238968
Molecular FormulaC96H91BF12N12O11S3
Molecular Weight1923.85 g/mol
Exact Mass1922.60
IUPAC NameN-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)NS(C)(=O)=O)ccc2n1-c1ccc(F)cc1.CC(C)Oc1cc2cc(S(=O)(=O)O)c(F)cc2n1-c1ccc(F)cc1.CN(c1cc2cc(C(F)(F)F)ccc2n1-c1ccc(F)cc1)C1CC1.CN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.CNS(=O)(=O)c1ccc2c(c1)cc(N(C)C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C21H16BF4N3O2.C20H22FN3O3S.C19H16F4N2.C19H22FN3O2S.C17H15F2NO4S/c1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;1-13(2)23(3)19-12-15-11-14(20(25)22-28(4,26)27)5-10-18(15)24(19)17-8-6-16(21)7-9-17;1-24(15-7-8-15)18-11-12-10-13(19(21,22)23)2-9-17(12)25(18)16-5-3-14(20)4-6-16;1-13(2)22(4)19-12-14-11-17(26(24,25)21-3)9-10-18(14)23(19)16-7-5-15(20)6-8-16;1-10(2)24-17-8-11-7-16(25(21,22)23)14(19)9-15(11)20(17)13-5-3-12(18)4-6-13/h2-12,30-31H,1H3;5-13H,1-4H3,(H,22,25);2-6,9-11,15H,7-8H2,1H3;5-13,21H,1-4H3;3-10H,1-2H3,(H,21,22,23)
InChIKeyZWLGCSSQCZLYGO-UHFFFAOYSA-N
XLogP19.79
TPSA263.97 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.85
LogP ≤ 519.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid?
The IUPAC name of N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid (CID 162238968) is N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid.
What is the SMILES notation for N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid?
The canonical SMILES for N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid is CC(C)N(C)c1cc2cc(C(=O)NS(C)(=O)=O)ccc2n1-c1ccc(F)cc1.CC(C)Oc1cc2cc(S(=O)(=O)O)c(F)cc2n1-c1ccc(F)cc1.CN(c1cc2cc(C(F)(F)F)ccc2n1-c1ccc(F)cc1)C1CC1.CN(c1cccnc1)c1cc2cc(B(O)O)c(C(F)(F)F)cc2n1-c1ccc(F)cc1.CNS(=O)(=O)c1ccc2c(c1)cc(N(C)C(C)C)n2-c1ccc(F)cc1.
What is the InChIKey of N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid?
The InChIKey is ZWLGCSSQCZLYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BF4N3O2.C20H22FN3O3S.C19H16F4N2.C19H22FN3O2S.C17H15F2NO4S/c1-28(16-3-2-8-27-12-16)20-10-13-9-18(22(30)31)17(21(24,25)26)11-19(13)29(20)15-6-4-14(23)5-7-15;1-13(2)23(3)19-12-15-11-14(20(25)22-28(4,26)27)5-10-18(15)24(19)17-8-6-16(21)7-9-17;1-24(15-7-8-15)18-11-12-10-13(19(21,22)23)2-9-17(12)25(18)16-5-3-14(20)4-6-16;1-13(2)22(4)19-12-14-11-17(26(24,25)21-3)9-10-18(14)23(19)16-7-5-15(20)6-8-16;1-10(2)24-17-8-11-7-16(25(21,22)23)14(19)9-15(11)20(17)13-5-3-12(18)4-6-13/h2-12,30-31H,1H3;5-13H,1-4H3,(H,22,25);2-6,9-11,15H,7-8H2,1H3;5-13,21H,1-4H3;3-10H,1-2H3,(H,21,22,23).
What are the key properties of N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid?
N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid has a molecular weight of 1923.85 g/mol, XLogP of 19.79, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(4-fluorophenyl)-N-methyl-5-(trifluoromethyl)indol-2-amine;6-fluoro-1-(4-fluorophenyl)-2-propan-2-yloxyindole-5-sulfonic acid;1-(4-fluorophenyl)-N-methyl-2-[methyl(propan-2-yl)amino]indole-5-sulfonamide;1-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]-N-methylsulfonylindole-5-carboxamide;[1-(4-fluorophenyl)-2-[methyl(pyridin-3-yl)amino]-6-(trifluoromethyl)indol-5-yl]boronic acid is sourced from PubChem (CID 162238968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).