2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C31H24F6N4O4 — CID 53385223

IUPAC2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)Nc1ccc(Nc2cccnc2)c(-c2ccc(OC(F)(F)F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H23F3N4O2.C2HF3O2/c1-18-24(23-6-2-3-7-26(23)34-18)16-28(37)36-20-10-13-27(35-21-5-4-14-33-17-21)25(15-20)19-8-11-22(12-9-19)38-29(30,31)32;3-2(4,5)1(6)7/h2-15,17,34-35H,16H2,1H3,(H,36,37);(H,6,7)
InChIKeyVXGUPDSURVWOON-UHFFFAOYSA-N
MW630.55 g/mol
LogP8.00
Rot. Bonds7

About 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385223) has the molecular formula C31H24F6N4O4 and a molecular weight of 630.55 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID53385223
Molecular FormulaC31H24F6N4O4
Molecular Weight630.55 g/mol
Exact Mass630.17
IUPAC Name2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)Nc1ccc(Nc2cccnc2)c(-c2ccc(OC(F)(F)F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H23F3N4O2.C2HF3O2/c1-18-24(23-6-2-3-7-26(23)34-18)16-28(37)36-20-10-13-27(35-21-5-4-14-33-17-21)25(15-20)19-8-11-22(12-9-19)38-29(30,31)32;3-2(4,5)1(6)7/h2-15,17,34-35H,16H2,1H3,(H,36,37);(H,6,7)
InChIKeyVXGUPDSURVWOON-UHFFFAOYSA-N
XLogP8.00
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 53385223) is 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is Cc1[nH]c2ccccc2c1CC(=O)Nc1ccc(Nc2cccnc2)c(-c2ccc(OC(F)(F)F)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VXGUPDSURVWOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O2.C2HF3O2/c1-18-24(23-6-2-3-7-26(23)34-18)16-28(37)36-20-10-13-27(35-21-5-4-14-33-17-21)25(15-20)19-8-11-22(12-9-19)38-29(30,31)32;3-2(4,5)1(6)7/h2-15,17,34-35H,16H2,1H3,(H,36,37);(H,6,7).
What are the key properties of 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.55 g/mol, XLogP of 8.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).