N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

C20H17F4N3O3 — CID 86874853

IUPACN-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESO=C(Cc1cccc(F)c1)NCCNC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C20H17F4N3O3/c21-14-3-1-2-12(8-14)9-18(28)25-6-7-26-19(29)17-10-13-4-5-15(11-16(13)27-17)30-20(22,23)24/h1-5,8,10-11,27H,6-7,9H2,(H,25,28)(H,26,29)
InChIKeyRYVXHRLNTQTIRA-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.29
Rot. Bonds7

About N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 86874853) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID86874853
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC NameN-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESO=C(Cc1cccc(F)c1)NCCNC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C20H17F4N3O3/c21-14-3-1-2-12(8-14)9-18(28)25-6-7-26-19(29)17-10-13-4-5-15(11-16(13)27-17)30-20(22,23)24/h1-5,8,10-11,27H,6-7,9H2,(H,25,28)(H,26,29)
InChIKeyRYVXHRLNTQTIRA-UHFFFAOYSA-N
XLogP3.29
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 166236291
N-(3-phenylprop-2-ynyl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 87034067
5-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 21014440
6-fluoro-N-(3-phenylpropyl)-1H-indole-2-carboxamide
CID 113207440
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methoxy-1H-indole-2-carboxamide
CID 55721215
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 94652955
4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
CID 119204049
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86881883
N-(2-benzamidoethyl)-6-methoxy-1H-indole-2-carboxamide
CID 134003045
cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677418
N-[2-(4-ethylphenoxy)ethyl]-2-(3-fluorophenyl)acetamide
CID 113100102
N-(3-fluorophenyl)-6-methoxy-1H-indole-2-carboxamide
CID 110862680

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 86874853) is N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is O=C(Cc1cccc(F)c1)NCCNC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is RYVXHRLNTQTIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c21-14-3-1-2-12(8-14)9-18(28)25-6-7-26-19(29)17-10-13-4-5-15(11-16(13)27-17)30-20(22,23)24/h1-5,8,10-11,27H,6-7,9H2,(H,25,28)(H,26,29).
What are the key properties of N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 423.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 86874853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).