[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

C21H19ClF2N2O6 — CID 42942024

IUPAC[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc2c1
InChIInChI=1S/C21H19ClF2N2O6/c1-10(19(27)25-12-4-5-16(14(22)8-12)32-21(23)24)31-20(28)15-7-11-6-13(29-2)9-17(30-3)18(11)26-15/h4-10,21,26H,1-3H3,(H,25,27)
InChIKeyGWDMOUCXXYLZDG-UHFFFAOYSA-N
MW468.84 g/mol
LogP4.62
Rot. Bonds8

About [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 42942024) has the molecular formula C21H19ClF2N2O6 and a molecular weight of 468.84 g/mol. Its IUPAC name is [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID42942024
Molecular FormulaC21H19ClF2N2O6
Molecular Weight468.84 g/mol
Exact Mass468.09
IUPAC Name[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc2c1
InChIInChI=1S/C21H19ClF2N2O6/c1-10(19(27)25-12-4-5-16(14(22)8-12)32-21(23)24)31-20(28)15-7-11-6-13(29-2)9-17(30-3)18(11)26-15/h4-10,21,26H,1-3H3,(H,25,27)
InChIKeyGWDMOUCXXYLZDG-UHFFFAOYSA-N
XLogP4.62
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 47020850
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46531998
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 30757345
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 925231
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959139
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-difluoroacetamide
CID 113218222
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-cyanophenoxy)propanamide
CID 42902010
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5,7-dimethoxy-N-methyl-1H-indole-2-carboxamide
CID 47021775
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543148
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78804386

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (CID 42942024) is [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc2c1.
What is the InChIKey of [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is GWDMOUCXXYLZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O6/c1-10(19(27)25-12-4-5-16(14(22)8-12)32-21(23)24)31-20(28)15-7-11-6-13(29-2)9-17(30-3)18(11)26-15/h4-10,21,26H,1-3H3,(H,25,27).
What are the key properties of [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 468.84 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 42942024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).