(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide

C16H22N4O2S — CID 119312283

IUPAC(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide
SMILESCNC(=O)Cn1ccc2ccc(NC(=O)[C@@H](N)CCSC)cc21
InChIInChI=1S/C16H22N4O2S/c1-18-15(21)10-20-7-5-11-3-4-12(9-14(11)20)19-16(22)13(17)6-8-23-2/h3-5,7,9,13H,6,8,10,17H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyVFPXHIAYLWQZRZ-ZDUSSCGKSA-N
MW334.45 g/mol
LogP1.41
Rot. Bonds7

About (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide (PubChem CID 119312283) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide
PubChem CID119312283
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide
SMILESCNC(=O)Cn1ccc2ccc(NC(=O)[C@@H](N)CCSC)cc21
InChIInChI=1S/C16H22N4O2S/c1-18-15(21)10-20-7-5-11-3-4-12(9-14(11)20)19-16(22)13(17)6-8-23-2/h3-5,7,9,13H,6,8,10,17H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyVFPXHIAYLWQZRZ-ZDUSSCGKSA-N
XLogP1.41
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methyl-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]pentanamide
CID 119764210
2-amino-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]pentanamide
CID 119764196
(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride
CID 119865579
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
2-amino-N-(1-propylindol-6-yl)pentanamide;hydrochloride
CID 119331199
N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]cyclopropanecarboxamide
CID 155948618
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
2-amino-4-methylsulfonyl-N-(1-propylindol-6-yl)butanamide
CID 119957554
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 119319639
1-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119312294
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide (CID 119312283) is (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide is CNC(=O)Cn1ccc2ccc(NC(=O)[C@@H](N)CCSC)cc21.
What is the InChIKey of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide?
The InChIKey is VFPXHIAYLWQZRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-18-15(21)10-20-7-5-11-3-4-12(9-14(11)20)19-16(22)13(17)6-8-23-2/h3-5,7,9,13H,6,8,10,17H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide has a molecular weight of 334.45 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119312283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).