N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide

C22H22ClFN2O3 — CID 69485228

IUPACN-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H22ClFN2O3/c1-3-4-9-25-21(28)11-16-13(2)26(19-12-18(24)20(27)10-17(16)19)22(29)14-5-7-15(23)8-6-14/h5-8,10,12,27H,3-4,9,11H2,1-2H3,(H,25,28)
InChIKeyFSMIWISKLLHHNA-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.60
Rot. Bonds6

About N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide

N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide (PubChem CID 69485228) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
PubChem CID69485228
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC NameN-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H22ClFN2O3/c1-3-4-9-25-21(28)11-16-13(2)26(19-12-18(24)20(27)10-17(16)19)22(29)14-5-7-15(23)8-6-14/h5-8,10,12,27H,3-4,9,11H2,1-2H3,(H,25,28)
InChIKeyFSMIWISKLLHHNA-UHFFFAOYSA-N
XLogP4.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.60
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-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485095
3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69487257
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(2-hydroxyethyl)acetamide
CID 69488642
N-butyl-2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetamide
CID 69487191
N-butyl-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485210
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91458818
N-butyl-2-[1-(3,4-dichlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485132
7-[[2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-N,N-diethylheptanamide
CID 67563519
2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69488553
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
The IUPAC name of N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide (CID 69485228) is N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide is CCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
The InChIKey is FSMIWISKLLHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-3-4-9-25-21(28)11-16-13(2)26(19-12-18(24)20(27)10-17(16)19)22(29)14-5-7-15(23)8-6-14/h5-8,10,12,27H,3-4,9,11H2,1-2H3,(H,25,28).
What are the key properties of N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide?
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide has a molecular weight of 416.88 g/mol, XLogP of 4.60, 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-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 69485228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).