(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide

C17H21N3O — CID 104864189

IUPAC(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide
SMILESC#CCC(CC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H21N3O/c1-3-7-13(4-2)20-17(21)15(18)10-12-11-19-16-9-6-5-8-14(12)16/h1,5-6,8-9,11,13,15,19H,4,7,10,18H2,2H3,(H,20,21)/t13?,15-/m0/s1
InChIKeyBNTVOZYBQBBBKB-WUJWULDRSA-N
MW283.38 g/mol
LogP1.96
Rot. Bonds6

About (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide (PubChem CID 104864189) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide
PubChem CID104864189
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide
SMILESC#CCC(CC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H21N3O/c1-3-7-13(4-2)20-17(21)15(18)10-12-11-19-16-9-6-5-8-14(12)16/h1,5-6,8-9,11,13,15,19H,4,7,10,18H2,2H3,(H,20,21)/t13?,15-/m0/s1
InChIKeyBNTVOZYBQBBBKB-WUJWULDRSA-N
XLogP1.96
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide
CID 104864210
(2S)-2-amino-3-(1H-indol-3-yl)-N-(1-methylsulfanylbutan-2-yl)propanamide
CID 104867085
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 114350867
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-N-(2-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 114350915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide (CID 104864189) is (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide is C#CCC(CC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide?
The InChIKey is BNTVOZYBQBBBKB-WUJWULDRSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-7-13(4-2)20-17(21)15(18)10-12-11-19-16-9-6-5-8-14(12)16/h1,5-6,8-9,11,13,15,19H,4,7,10,18H2,2H3,(H,20,21)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide has a molecular weight of 283.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 104864189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).