(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide

C22H22F2N2O3 — CID 69487730

IUPAC(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
SMILESCC[C@@H](CCC(N)=O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C22H22F2N2O3/c1-3-13(7-10-18(25)28)19-12(2)26(16-8-9-17(27)21(24)20(16)19)22(29)14-5-4-6-15(23)11-14/h4-6,8-9,11,13,27H,3,7,10H2,1-2H3,(H2,25,28)/t13-/m0/s1
InChIKeyDITSWPNKDAEUSM-ZDUSSCGKSA-N
MW400.43 g/mol
LogP4.38
Rot. Bonds6

About (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide

(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide (PubChem CID 69487730) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide.

Molecular Properties

Compound Name(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
PubChem CID69487730
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
SMILESCC[C@@H](CCC(N)=O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C22H22F2N2O3/c1-3-13(7-10-18(25)28)19-12(2)26(16-8-9-17(27)21(24)20(16)19)22(29)14-5-4-6-15(23)11-14/h4-6,8-9,11,13,27H,3,7,10H2,1-2H3,(H2,25,28)/t13-/m0/s1
InChIKeyDITSWPNKDAEUSM-ZDUSSCGKSA-N
XLogP4.38
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid
CID 69488206
2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87854993
(4S)-4-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 69485600
2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
CID 90772220
(2R)-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69485069
ethyl 2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91084990
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
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488633
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488635
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
(4S)-4-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]pentanamide
CID 69485632
N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485139

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
The IUPAC name of (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide (CID 69487730) is (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide.
What is the SMILES notation for (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
The canonical SMILES for (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide is CC[C@@H](CCC(N)=O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12.
What is the InChIKey of (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
The InChIKey is DITSWPNKDAEUSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-3-13(7-10-18(25)28)19-12(2)26(16-8-9-17(27)21(24)20(16)19)22(29)14-5-4-6-15(23)11-14/h4-6,8-9,11,13,27H,3,7,10H2,1-2H3,(H2,25,28)/t13-/m0/s1.
What are the key properties of (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide?
(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide has a molecular weight of 400.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide is sourced from PubChem (CID 69487730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).