(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide

C16H19N3O — CID 104864210

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide
SMILESC#CCC(C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19N3O/c1-3-6-11(2)19-16(20)14(17)9-12-10-18-15-8-5-4-7-13(12)15/h1,4-5,7-8,10-11,14,18H,6,9,17H2,2H3,(H,19,20)/t11?,14-/m0/s1
InChIKeyFBRMXRROMVUUOB-IAXJKZSUSA-N
MW269.35 g/mol
LogP1.57
Rot. Bonds5

About (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide

(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide (PubChem CID 104864210) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide
PubChem CID104864210
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide
SMILESC#CCC(C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H19N3O/c1-3-6-11(2)19-16(20)14(17)9-12-10-18-15-8-5-4-7-13(12)15/h1,4-5,7-8,10-11,14,18H,6,9,17H2,2H3,(H,19,20)/t11?,14-/m0/s1
InChIKeyFBRMXRROMVUUOB-IAXJKZSUSA-N
XLogP1.57
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.57
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

2-amino-N-(4-hydroxybutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 114350867
(2S)-2-amino-N-hex-5-yn-3-yl-3-(1H-indol-3-yl)propanamide
CID 104864189
(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 104910967
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120
(2S)-2-amino-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956124
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 119956347
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-N-(4-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 106134610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide (CID 104864210) is (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide is C#CCC(C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide?
The InChIKey is FBRMXRROMVUUOB-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-6-11(2)19-16(20)14(17)9-12-10-18-15-8-5-4-7-13(12)15/h1,4-5,7-8,10-11,14,18H,6,9,17H2,2H3,(H,19,20)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide has a molecular weight of 269.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-pent-4-yn-2-ylpropanamide is sourced from PubChem (CID 104864210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).