2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide

C29H26F3N5O3 — CID 57943345

IUPAC2-[[2-[3-[3,3,3-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide
SMILESCC1=CC=C(C=C1)N2C3=C(C=C(C=C3)C(CC(F)(F)F)(C4=CN(C5=CC=CC=C54)CC(=O)NCC(=O)N)O)C=N2
InChIInChI=1S/C29H26F3N5O3/c1-18-6-9-21(10-7-18)37-24-11-8-20(12-19(24)13-35-37)28(40,17-29(30,31)32)23-15-36(16-27(39)34-14-26(33)38)25-5-3-2-4-22(23)25/h2-13,15,40H,14,16-17H2,1H3,(H2,33,38)(H,34,39)
InChIKeyQKESQHLTDQASAO-UHFFFAOYSA-N
MW549.50 g/mol
LogP4.20
Rot. Bonds8

About 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide

2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide (PubChem CID 57943345) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-[[2-[3-[3,3,3-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide.

Molecular Properties

Compound Name2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide
PubChem CID57943345
Molecular FormulaC29H26F3N5O3
Molecular Weight549.50 g/mol
Exact Mass549.20
IUPAC Name2-[[2-[3-[3,3,3-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide
SMILESCC1=CC=C(C=C1)N2C3=C(C=C(C=C3)C(CC(F)(F)F)(C4=CN(C5=CC=CC=C54)CC(=O)NCC(=O)N)O)C=N2
InChIInChI=1S/C29H26F3N5O3/c1-18-6-9-21(10-7-18)37-24-11-8-20(12-19(24)13-35-37)28(40,17-29(30,31)32)23-15-36(16-27(39)34-14-26(33)38)25-5-3-2-4-22(23)25/h2-13,15,40H,14,16-17H2,1H3,(H2,33,38)(H,34,39)
InChIKeyQKESQHLTDQASAO-UHFFFAOYSA-N
XLogP4.20
TPSA115.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity914

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-(1H-indazol-1-yl)acetamide
CID 46881573
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-(2H-indazol-2-yl)acetamide
CID 46881574
N-[2-(3-hydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 148179301
2,2,2-Trifluoro-1-(1-phenylindazol-5-yl)-1-quinolin-4-ylethanol
CID 15980813
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980900
2,2,2-trifluoro-1-(1H-indol-4-yl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980901
1,1,1-trifluoro-3-(1H-indol-2-yl)-2-(1-phenylindazol-5-yl)propan-2-ol
CID 15980902
1,1,1-Trifluoro-3-indol-1-yl-2-(1-phenylindazol-5-yl)propan-2-ol
CID 15980903
1-[3,3,3-Trifluoro-2-hydroxy-2-(1-phenylindazol-5-yl)propyl]indole-3-carbonitrile
CID 15980904
1,1,1-Trifluoro-2-(1-phenylindazol-5-yl)-3-piperazin-1-ylpropan-2-ol
CID 15980943
1,1,1,3,3,3-Hexafluoro-2-[2-methyl-1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]indol-5-yl]propan-2-ol
CID 21082160
2-[1-[[2-Ethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-2-methylindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21082175

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide?
The IUPAC name of 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide (CID 57943345) is 2-[[2-[3-[3,3,3-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide.
What is the SMILES notation for 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide?
The canonical SMILES for 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide is CC1=CC=C(C=C1)N2C3=C(C=C(C=C3)C(CC(F)(F)F)(C4=CN(C5=CC=CC=C54)CC(=O)NCC(=O)N)O)C=N2.
What is the InChIKey of 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide?
The InChIKey is QKESQHLTDQASAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-18-6-9-21(10-7-18)37-24-11-8-20(12-19(24)13-35-37)28(40,17-29(30,31)32)23-15-36(16-27(39)34-14-26(33)38)25-5-3-2-4-22(23)25/h2-13,15,40H,14,16-17H2,1H3,(H2,33,38)(H,34,39).
What are the key properties of 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide?
2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide has a molecular weight of 549.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[3,3,3-Trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]propyl]indol-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 57943345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).