N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide

C22H22F2N2O3 — CID 69485139

IUPACN-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H22F2N2O3/c1-4-12(2)25-21(28)10-16-13(3)26(19-11-18(24)20(27)9-17(16)19)22(29)14-6-5-7-15(23)8-14/h5-9,11-12,27H,4,10H2,1-3H3,(H,25,28)/t12-/m0/s1
InChIKeyVVMIXDYZCJUKCZ-LBPRGKRZSA-N
MW400.43 g/mol
LogP4.08
Rot. Bonds5

About N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide

N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide (PubChem CID 69485139) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
PubChem CID69485139
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC NameN-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H22F2N2O3/c1-4-12(2)25-21(28)10-16-13(3)26(19-11-18(24)20(27)9-17(16)19)22(29)14-6-5-7-15(23)8-14/h5-9,11-12,27H,4,10H2,1-3H3,(H,25,28)/t12-/m0/s1
InChIKeyVVMIXDYZCJUKCZ-LBPRGKRZSA-N
XLogP4.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-2-methylpropanoyl] 3-[[2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate
CID 87896001
2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69488553
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
butan-2-yl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91396140
3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69487257
N-butan-2-yl-2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 69486050
N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487943
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485228
N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide
CID 87893493
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602
ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487419
N-butan-2-yl-2-[5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide
CID 69487707

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide (CID 69485139) is N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide is CC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)cc12.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide?
The InChIKey is VVMIXDYZCJUKCZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-4-12(2)25-21(28)10-16-13(3)26(19-11-18(24)20(27)9-17(16)19)22(29)14-6-5-7-15(23)8-14/h5-9,11-12,27H,4,10H2,1-3H3,(H,25,28)/t12-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 69485139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).