(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one

C19H27FN2O — CID 171439337

IUPAC(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)C(C)(C)C
InChIInChI=1S/C19H27FN2O/c1-18(2,3)17(23)16(22-19(4,5)6)9-12-11-21-15-10-13(20)7-8-14(12)15/h7-8,10-11,16,21-22H,9H2,1-6H3/t16-/m0/s1
InChIKeyVQOYNRHLYJENMC-INIZCTEOSA-N
MW318.44 g/mol
LogP4.22
Rot. Bonds4

About (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one

(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one (PubChem CID 171439337) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
PubChem CID171439337
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)C(C)(C)C
InChIInChI=1S/C19H27FN2O/c1-18(2,3)17(23)16(22-19(4,5)6)9-12-11-21-15-10-13(20)7-8-14(12)15/h7-8,10-11,16,21-22H,9H2,1-6H3/t16-/m0/s1
InChIKeyVQOYNRHLYJENMC-INIZCTEOSA-N
XLogP4.22
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
CID 177273359
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2S)-2-acetamido-3-(6-fluoro-1H-indol-3-yl)-N-thiophen-3-ylpropanamide
CID 96528885
(2R)-2-acetamido-3-(6-fluoro-1H-indol-3-yl)-N-thiophen-3-ylpropanamide
CID 96528886
methyl 2-[(2-amino-3-methoxypropanoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoate
CID 120991876
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185
2-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 119187887
methyl 3-(6-fluoro-1H-indol-3-yl)-2-(thiophene-3-carbonylamino)propanoate
CID 75424604
methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 146146366
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 119037268
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one (CID 171439337) is (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one is CC(C)(C)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
The InChIKey is VQOYNRHLYJENMC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-18(2,3)17(23)16(22-19(4,5)6)9-12-11-21-15-10-13(20)7-8-14(12)15/h7-8,10-11,16,21-22H,9H2,1-6H3/t16-/m0/s1.
What are the key properties of (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one has a molecular weight of 318.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 171439337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).