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

C36H29F3N4O4 — CID 53385106

IUPAC2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)Nc1ccc(Nc2cccnc2)c(-c2ccc(Oc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H28N4O2.C2HF3O2/c1-23-30(29-11-5-6-12-32(29)36-23)21-34(39)38-25-15-18-33(37-26-8-7-19-35-22-26)31(20-25)24-13-16-28(17-14-24)40-27-9-3-2-4-10-27;3-2(4,5)1(6)7/h2-20,22,36-37H,21H2,1H3,(H,38,39);(H,6,7)
InChIKeyPODVPOSFDIEKIW-UHFFFAOYSA-N
MW638.65 g/mol
LogP8.89
Rot. Bonds8

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

2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385106) has the molecular formula C36H29F3N4O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID53385106
Molecular FormulaC36H29F3N4O4
Molecular Weight638.65 g/mol
Exact Mass638.21
IUPAC Name2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2ccccc2c1CC(=O)Nc1ccc(Nc2cccnc2)c(-c2ccc(Oc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H28N4O2.C2HF3O2/c1-23-30(29-11-5-6-12-32(29)36-23)21-34(39)38-25-15-18-33(37-26-8-7-19-35-22-26)31(20-25)24-13-16-28(17-14-24)40-27-9-3-2-4-10-27;3-2(4,5)1(6)7/h2-20,22,36-37H,21H2,1H3,(H,38,39);(H,6,7)
InChIKeyPODVPOSFDIEKIW-UHFFFAOYSA-N
XLogP8.89
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 58.89
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-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 53385106) is 2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is Cc1[nH]c2ccccc2c1CC(=O)Nc1ccc(Nc2cccnc2)c(-c2ccc(Oc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PODVPOSFDIEKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O2.C2HF3O2/c1-23-30(29-11-5-6-12-32(29)36-23)21-34(39)38-25-15-18-33(37-26-8-7-19-35-22-26)31(20-25)24-13-16-28(17-14-24)40-27-9-3-2-4-10-27;3-2(4,5)1(6)7/h2-20,22,36-37H,21H2,1H3,(H,38,39);(H,6,7).
What are the key properties of 2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 638.65 g/mol, XLogP of 8.89, 8 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-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).