N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide

C22H21F3N2O3 — CID 69485210

IUPACN-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C22H21F3N2O3/c1-3-4-9-26-19(29)11-14-12(2)27(17-7-8-18(28)21(25)20(14)17)22(30)13-5-6-15(23)16(24)10-13/h5-8,10,28H,3-4,9,11H2,1-2H3,(H,26,29)
InChIKeyOKKXFCOYCFXMPU-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.22
Rot. Bonds6

About N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide

N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide (PubChem CID 69485210) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
PubChem CID69485210
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C22H21F3N2O3/c1-3-4-9-26-19(29)11-14-12(2)27(17-7-8-18(28)21(25)20(14)17)22(30)13-5-6-15(23)16(24)10-13/h5-8,10,28H,3-4,9,11H2,1-2H3,(H,26,29)
InChIKeyOKKXFCOYCFXMPU-UHFFFAOYSA-N
XLogP4.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[1-(3,4-dichlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485132
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
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485228
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
N-butyl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485095
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684
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-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135
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
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
The IUPAC name of N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide (CID 69485210) is N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide is CCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12.
What is the InChIKey of N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
The InChIKey is OKKXFCOYCFXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-3-4-9-26-19(29)11-14-12(2)27(17-7-8-18(28)21(25)20(14)17)22(30)13-5-6-15(23)16(24)10-13/h5-8,10,28H,3-4,9,11H2,1-2H3,(H,26,29).
What are the key properties of N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide has a molecular weight of 418.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 69485210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).