(2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one

C23H36N2O — CID 171748897

IUPAC(2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1cc2ccccc2n1C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C23H36N2O/c1-21(2,3)20(26)18(24-22(4,5)6)15-17-14-16-12-10-11-13-19(16)25(17)23(7,8)9/h10-14,18,24H,15H2,1-9H3/t18-/m0/s1
InChIKeyOSBSAIGSEFNTHE-SFHVURJKSA-N
MW356.55 g/mol
LogP5.31
Rot. Bonds4

About (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one

(2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one (PubChem CID 171748897) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one
PubChem CID171748897
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name(2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1cc2ccccc2n1C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C23H36N2O/c1-21(2,3)20(26)18(24-22(4,5)6)15-17-14-16-12-10-11-13-19(16)25(17)23(7,8)9/h10-14,18,24H,15H2,1-9H3/t18-/m0/s1
InChIKeyOSBSAIGSEFNTHE-SFHVURJKSA-N
XLogP5.31
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one (CID 171748897) is (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one is CC(C)(C)N[C@@H](Cc1cc2ccccc2n1C(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one?
The InChIKey is OSBSAIGSEFNTHE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N2O/c1-21(2,3)20(26)18(24-22(4,5)6)15-17-14-16-12-10-11-13-19(16)25(17)23(7,8)9/h10-14,18,24H,15H2,1-9H3/t18-/m0/s1.
What are the key properties of (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one?
(2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one has a molecular weight of 356.55 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-1-(1-tert-butylindol-2-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 171748897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).