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

C35H27F3N4O4 — CID 53385104

IUPAC2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(Oc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H26N4O2.C2HF3O2/c38-33(19-24-21-35-31-11-5-4-10-29(24)31)37-25-14-17-32(36-26-7-6-18-34-22-26)30(20-25)23-12-15-28(16-13-23)39-27-8-2-1-3-9-27;3-2(4,5)1(6)7/h1-18,20-22,35-36H,19H2,(H,37,38);(H,6,7)
InChIKeyQCODMSPNNSCQSP-UHFFFAOYSA-N
MW624.62 g/mol
LogP8.58
Rot. Bonds8

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

2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385104) has the molecular formula C35H27F3N4O4 and a molecular weight of 624.62 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID53385104
Molecular FormulaC35H27F3N4O4
Molecular Weight624.62 g/mol
Exact Mass624.20
IUPAC Name2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(Oc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H26N4O2.C2HF3O2/c38-33(19-24-21-35-31-11-5-4-10-29(24)31)37-25-14-17-32(36-26-7-6-18-34-22-26)30(20-25)23-12-15-28(16-13-23)39-27-8-2-1-3-9-27;3-2(4,5)1(6)7/h1-18,20-22,35-36H,19H2,(H,37,38);(H,6,7)
InChIKeyQCODMSPNNSCQSP-UHFFFAOYSA-N
XLogP8.58
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 53385104) is 2-(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-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2cccnc2)c(-c2ccc(Oc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QCODMSPNNSCQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2.C2HF3O2/c38-33(19-24-21-35-31-11-5-4-10-29(24)31)37-25-14-17-32(36-26-7-6-18-34-22-26)30(20-25)23-12-15-28(16-13-23)39-27-8-2-1-3-9-27;3-2(4,5)1(6)7/h1-18,20-22,35-36H,19H2,(H,37,38);(H,6,7).
What are the key properties of 2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 624.62 g/mol, XLogP of 8.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).