(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide

C14H13N3O2 — CID 101405165

IUPAC(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide
SMILES[C-]#[N+]C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C14H13N3O2/c1-9(18)17-13(14(19)15-2)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,13,16H,7H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyBXNRECXNSQGYQL-ZDUSSCGKSA-N
MW255.28 g/mol
LogP1.66
Rot. Bonds4

About (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide

(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide (PubChem CID 101405165) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide
PubChem CID101405165
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide
SMILES[C-]#[N+]C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C14H13N3O2/c1-9(18)17-13(14(19)15-2)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,13,16H,7H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyBXNRECXNSQGYQL-ZDUSSCGKSA-N
XLogP1.66
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-phenylpropanamide
CID 94102423
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
2-acetamido-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 111543245
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide?
The IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide (CID 101405165) is (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide.
What is the SMILES notation for (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide?
The canonical SMILES for (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide is [C-]#[N+]C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide?
The InChIKey is BXNRECXNSQGYQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9(18)17-13(14(19)15-2)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,13,16H,7H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide?
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide has a molecular weight of 255.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl isocyanide is sourced from PubChem (CID 101405165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).