N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid

C21H22F3N3O5 — CID 167971379

IUPACN-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)Nc1ccc3c(c1)CNC3)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.C2HF3O2/c1-24-17-8-12-5-6-22(16(12)9-18(17)25-2)19(23)21-15-4-3-13-10-20-11-14(13)7-15;3-2(4,5)1(6)7/h3-4,7-9,20H,5-6,10-11H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyAFPSGDSBKKGOEG-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.53
Rot. Bonds3

About N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid

N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167971379) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167971379
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)Nc1ccc3c(c1)CNC3)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.C2HF3O2/c1-24-17-8-12-5-6-22(16(12)9-18(17)25-2)19(23)21-15-4-3-13-10-20-11-14(13)7-15;3-2(4,5)1(6)7/h3-4,7-9,20H,5-6,10-11H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyAFPSGDSBKKGOEG-UHFFFAOYSA-N
XLogP3.53
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-N-phenyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10640590
5-methoxy-N-(5-phenyl-3-pyridinyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10835537
5-methoxy-N-[3-(2-methyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10550406
5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline
CID 70081253
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide;2,2,2-trifluoroacetic acid
CID 66655726
5-methoxy-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 71458824
6-amino-N-(4-fluorophenyl)-5-methyl-2,3-dihydroindole-1-carboxamide
CID 83210085
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
N-(3-fluoro-4-methoxy-5-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 18005147
4-(4-methylpyrazol-1-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 167897402
N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44534444
N-(3,4-dimethylphenyl)-2,3-dihydroindole-1-carboxamide
CID 6470011

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid (CID 167971379) is N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid is COc1cc2c(cc1OC)N(C(=O)Nc1ccc3c(c1)CNC3)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AFPSGDSBKKGOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C2HF3O2/c1-24-17-8-12-5-6-22(16(12)9-18(17)25-2)19(23)21-15-4-3-13-10-20-11-14(13)7-15;3-2(4,5)1(6)7/h3-4,7-9,20H,5-6,10-11H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167971379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).