2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide

C42H38F6N4O6 — CID 87893322

IUPAC2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12.Cc1c(CC(=O)NC(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/2C21H19F3N2O3/c1-10(2)25-18(28)9-13-11(3)26(16-6-7-17(27)20(24)19(13)16)21(29)12-4-5-14(22)15(23)8-12;1-3-8-25-18(28)10-13-11(2)26(16-6-7-17(27)20(24)19(13)16)21(29)12-4-5-14(22)15(23)9-12/h4-8,10,27H,9H2,1-3H3,(H,25,28);4-7,9,27H,3,8,10H2,1-2H3,(H,25,28)
InChIKeyWGRXUOZRKNDKLB-UHFFFAOYSA-N
MW808.78 g/mol
LogP7.66
Rot. Bonds9

About 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide

2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide (PubChem CID 87893322) has the molecular formula C42H38F6N4O6 and a molecular weight of 808.78 g/mol. Its IUPAC name is 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
PubChem CID87893322
Molecular FormulaC42H38F6N4O6
Molecular Weight808.78 g/mol
Exact Mass808.27
IUPAC Name2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12.Cc1c(CC(=O)NC(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/2C21H19F3N2O3/c1-10(2)25-18(28)9-13-11(3)26(16-6-7-17(27)20(24)19(13)16)21(29)12-4-5-14(22)15(23)8-12;1-3-8-25-18(28)10-13-11(2)26(16-6-7-17(27)20(24)19(13)16)21(29)12-4-5-14(22)15(23)9-12/h4-8,10,27H,9H2,1-3H3,(H,25,28);4-7,9,27H,3,8,10H2,1-2H3,(H,25,28)
InChIKeyWGRXUOZRKNDKLB-UHFFFAOYSA-N
XLogP7.66
TPSA142.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.78
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684
N-butyl-2-[1-(3,4-dichlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485132
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-ethylacetamide;2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-methylacetamide;2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide
CID 87892530
3-[[2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 69487316
(2R)-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69485069
2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid
CID 87854182
2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485358
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129
2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69488553
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide?
The IUPAC name of 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide (CID 87893322) is 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide is CCCNC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12.Cc1c(CC(=O)NC(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide?
The InChIKey is WGRXUOZRKNDKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19F3N2O3/c1-10(2)25-18(28)9-13-11(3)26(16-6-7-17(27)20(24)19(13)16)21(29)12-4-5-14(22)15(23)8-12;1-3-8-25-18(28)10-13-11(2)26(16-6-7-17(27)20(24)19(13)16)21(29)12-4-5-14(22)15(23)9-12/h4-8,10,27H,9H2,1-3H3,(H,25,28);4-7,9,27H,3,8,10H2,1-2H3,(H,25,28).
What are the key properties of 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide?
2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide has a molecular weight of 808.78 g/mol, XLogP of 7.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide;2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propylacetamide is sourced from PubChem (CID 87893322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).