N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

C21H18F3N3O3 — CID 86881883

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-16-6-5-14-9-18(26-17(14)10-16)20(29)25-11-19(28)27-8-7-13-3-1-2-4-15(13)12-27/h1-6,9-10,26H,7-8,11-12H2,(H,25,29)
InChIKeyOJKSADLOKJJASV-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.38
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 86881883) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID86881883
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-16-6-5-14-9-18(26-17(14)10-16)20(29)25-11-19(28)27-8-7-13-3-1-2-4-15(13)12-27/h1-6,9-10,26H,7-8,11-12H2,(H,25,29)
InChIKeyOJKSADLOKJJASV-UHFFFAOYSA-N
XLogP3.38
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
CID 86938809
N-(3-phenylprop-2-ynyl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 87034067
N-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 166236291
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 86938770
N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86874853
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 94652955
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86875456
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677418
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885
4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
CID 119204049
N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86882670

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 86881883) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is O=C(NCC(=O)N1CCc2ccccc2C1)c1cc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is OJKSADLOKJJASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)30-16-6-5-14-9-18(26-17(14)10-16)20(29)25-11-19(28)27-8-7-13-3-1-2-4-15(13)12-27/h1-6,9-10,26H,7-8,11-12H2,(H,25,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 86881883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).