(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen

C18H30N2O — CID 177060885

IUPAC(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
SMILESCC.Cn1cc(C[C@H](N)C(=O)C(C)(C)C)c2ccccc21.[H][H]
InChIInChI=1S/C16H22N2O.C2H6.H2/c1-16(2,3)15(19)13(17)9-11-10-18(4)14-8-6-5-7-12(11)14;1-2;/h5-8,10,13H,9,17H2,1-4H3;1-2H3;1H/t13-;;/m0../s1
InChIKeyQNCBSKGWVSBHGD-GXKRWWSZSA-N
MW290.45 g/mol
LogP3.94
Rot. Bonds3

About (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen

(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen (PubChem CID 177060885) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
PubChem CID177060885
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
SMILESCC.Cn1cc(C[C@H](N)C(=O)C(C)(C)C)c2ccccc21.[H][H]
InChIInChI=1S/C16H22N2O.C2H6.H2/c1-16(2,3)15(19)13(17)9-11-10-18(4)14-8-6-5-7-12(11)14;1-2;/h5-8,10,13H,9,17H2,1-4H3;1-2H3;1H/t13-;;/m0../s1
InChIKeyQNCBSKGWVSBHGD-GXKRWWSZSA-N
XLogP3.94
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
2-(dimethylamino)ethyl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400954
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate
CID 126483127
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693
3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
CID 87281293
methyl 5-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]pentanoate
CID 58756850
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate
CID 162397715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen?
The IUPAC name of (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen (CID 177060885) is (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen.
What is the SMILES notation for (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen?
The canonical SMILES for (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen is CC.Cn1cc(C[C@H](N)C(=O)C(C)(C)C)c2ccccc21.[H][H].
What is the InChIKey of (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen?
The InChIKey is QNCBSKGWVSBHGD-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H22N2O.C2H6.H2/c1-16(2,3)15(19)13(17)9-11-10-18(4)14-8-6-5-7-12(11)14;1-2;/h5-8,10,13H,9,17H2,1-4H3;1-2H3;1H/t13-;;/m0../s1.
What are the key properties of (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen?
(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen has a molecular weight of 290.45 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen is sourced from PubChem (CID 177060885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).