ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate

C20H18F3N3O4 — CID 165179871

IUPACethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)cc(NC(C)=O)cc2[nH]1
InChIInChI=1S/C20H18F3N3O4/c1-3-29-19(28)18-10-15-16(8-13(24-11(2)27)9-17(15)26-18)25-12-4-6-14(7-5-12)30-20(21,22)23/h4-10,25-26H,3H2,1-2H3,(H,24,27)
InChIKeyOAGDQQSCKRXNQM-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.95
Rot. Bonds6

About ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate

ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate (PubChem CID 165179871) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
PubChem CID165179871
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Nameethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)cc(NC(C)=O)cc2[nH]1
InChIInChI=1S/C20H18F3N3O4/c1-3-29-19(28)18-10-15-16(8-13(24-11(2)27)9-17(15)26-18)25-12-4-6-14(7-5-12)30-20(21,22)23/h4-10,25-26H,3H2,1-2H3,(H,24,27)
InChIKeyOAGDQQSCKRXNQM-UHFFFAOYSA-N
XLogP4.95
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-acetamido-4-(4-fluoro-3-propoxyanilino)-1H-indole-2-carboxylate
CID 165179973
ethyl 6-acetamido-4-[3-(cyclopropylmethoxy)-4-fluoroanilino]-1H-indole-2-carboxylate
CID 165179953
ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate
CID 121484668
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
ethyl 4-(3-chloro-4-fluoroanilino)-7-fluoro-6-methyl-1H-indole-2-carboxylate
CID 165179912
N'-[4-(trifluoromethoxy)phenyl]acetohydrazide;hydrochloride
CID 175311511
ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
CID 159808887
N-(4-acetamidophenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]acetamide
CID 31390122
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethyl 6-acetamido-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14268633

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate (CID 165179871) is ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Nc3ccc(OC(F)(F)F)cc3)cc(NC(C)=O)cc2[nH]1.
What is the InChIKey of ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
The InChIKey is OAGDQQSCKRXNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-3-29-19(28)18-10-15-16(8-13(24-11(2)27)9-17(15)26-18)25-12-4-6-14(7-5-12)30-20(21,22)23/h4-10,25-26H,3H2,1-2H3,(H,24,27).
What are the key properties of ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate?
ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate has a molecular weight of 421.38 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate is sourced from PubChem (CID 165179871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).