N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide

C22H24F3N3O2 — CID 45268310

IUPACN-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(CN(C)c3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1
InChIInChI=1S/C22H24F3N3O2/c1-14(29)26-11-10-18-19-12-17(30-3)8-9-20(19)27-21(18)13-28(2)16-6-4-15(5-7-16)22(23,24)25/h4-9,12,27H,10-11,13H2,1-3H3,(H,26,29)
InChIKeyWQYNWUPUMDNUPV-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.51
Rot. Bonds7

About N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide

N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide (PubChem CID 45268310) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide
PubChem CID45268310
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC NameN-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(CN(C)c3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1
InChIInChI=1S/C22H24F3N3O2/c1-14(29)26-11-10-18-19-12-17(30-3)8-9-20(19)27-21(18)13-28(2)16-6-4-15(5-7-16)22(23,24)25/h4-9,12,27H,10-11,13H2,1-3H3,(H,26,29)
InChIKeyWQYNWUPUMDNUPV-UHFFFAOYSA-N
XLogP4.51
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(4-chloro-N-methylanilino)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 45269183
N-[2-(5-methoxy-2-pentyl-1H-indol-3-yl)ethyl]acetamide
CID 68726769
N-[2-(2-acetyl-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 15382326
N-[2-[2-(furan-2-yl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 58946209
N-[2-[5-methoxy-2-(3-methylphenyl)-1H-indol-3-yl]ethyl]acetamide
CID 58946267
N-[2-[2-(3-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 58946255
N-[2-[2-(5-chloro-2-methoxyphenyl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 58946204
N-[2-[5-methoxy-2-(4-methylphenyl)sulfanyl-1H-indol-3-yl]ethyl]acetamide
CID 146163548
methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate
CID 155545459
N-[2-[2-(cyclohexanecarbonyl)-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 15382330
N-[2-[2-[3-chloro-2-(iodomethyl)phenyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 89340135
N-[2-(2-fluoro-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 162686350

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide (CID 45268310) is N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide is COc1ccc2[nH]c(CN(C)c3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1.
What is the InChIKey of N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is WQYNWUPUMDNUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-14(29)26-11-10-18-19-12-17(30-3)8-9-20(19)27-21(18)13-28(2)16-6-4-15(5-7-16)22(23,24)25/h4-9,12,27H,10-11,13H2,1-3H3,(H,26,29).
What are the key properties of N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide?
N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 419.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 45268310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).