1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one

C16H22N2OS — CID 130440952

IUPAC1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one
SMILESCC(S)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C16H22N2OS/c1-10(2)16(19)15(18-11(3)20)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9-11,15,17-18,20H,8H2,1-3H3
InChIKeyNYWOLCIALWNPLI-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.17
Rot. Bonds6

About 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one

1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one (PubChem CID 130440952) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one
PubChem CID130440952
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one
SMILESCC(S)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)C
InChIInChI=1S/C16H22N2OS/c1-10(2)16(19)15(18-11(3)20)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9-11,15,17-18,20H,8H2,1-3H3
InChIKeyNYWOLCIALWNPLI-UHFFFAOYSA-N
XLogP3.17
TPSA44.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
CID 175924820
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
CID 177454435
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one?
The IUPAC name of 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one (CID 130440952) is 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one?
The canonical SMILES for 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one is CC(S)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)C.
What is the InChIKey of 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one?
The InChIKey is NYWOLCIALWNPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-10(2)16(19)15(18-11(3)20)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9-11,15,17-18,20H,8H2,1-3H3.
What are the key properties of 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one?
1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one has a molecular weight of 290.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-4-methyl-2-(1-sulfanylethylamino)pentan-3-one is sourced from PubChem (CID 130440952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).