2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide

C25H22F3N3O — CID 54467660

IUPAC2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
SMILESO=C(Cc1cn(Cc2ccccc2)c2ccccc12)NNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-10-6-9-19(13-21)15-29-30-24(32)14-20-17-31(16-18-7-2-1-3-8-18)23-12-5-4-11-22(20)23/h1-13,17,29H,14-16H2,(H,30,32)
InChIKeyXGBRXKGNORWMMU-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.07
Rot. Bonds7

About 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide

2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide (PubChem CID 54467660) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide.

Molecular Properties

Compound Name2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
PubChem CID54467660
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
SMILESO=C(Cc1cn(Cc2ccccc2)c2ccccc12)NNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-10-6-9-19(13-21)15-29-30-24(32)14-20-17-31(16-18-7-2-1-3-8-18)23-12-5-4-11-22(20)23/h1-13,17,29H,14-16H2,(H,30,32)
InChIKeyXGBRXKGNORWMMU-UHFFFAOYSA-N
XLogP5.07
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 57248001
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 19796590
ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 54427132
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
CID 166984640
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-methylacetamide
CID 41109122
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
3-(1-ethylindol-3-yl)-3-(3-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42801362

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide?
The IUPAC name of 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide (CID 54467660) is 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide.
What is the SMILES notation for 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide?
The canonical SMILES for 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide is O=C(Cc1cn(Cc2ccccc2)c2ccccc12)NNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide?
The InChIKey is XGBRXKGNORWMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c26-25(27,28)21-10-6-9-19(13-21)15-29-30-24(32)14-20-17-31(16-18-7-2-1-3-8-18)23-12-5-4-11-22(20)23/h1-13,17,29H,14-16H2,(H,30,32).
What are the key properties of 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide?
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide has a molecular weight of 437.47 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide is sourced from PubChem (CID 54467660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).