2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid

C17H18N2O3 — CID 70613386

IUPAC2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid
SMILESCCC#CC(Cc1c[nH]c2ccccc12)(NC(C)=O)C(=O)O
InChIInChI=1S/C17H18N2O3/c1-3-4-9-17(16(21)22,19-12(2)20)10-13-11-18-15-8-6-5-7-14(13)15/h5-8,11,18H,3,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIFRQSFVVMCCYSW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.08
Rot. Bonds4

About 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid

2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid (PubChem CID 70613386) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid.

Molecular Properties

Compound Name2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid
PubChem CID70613386
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid
SMILESCCC#CC(Cc1c[nH]c2ccccc12)(NC(C)=O)C(=O)O
InChIInChI=1S/C17H18N2O3/c1-3-4-9-17(16(21)22,19-12(2)20)10-13-11-18-15-8-6-5-7-14(13)15/h5-8,11,18H,3,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIFRQSFVVMCCYSW-UHFFFAOYSA-N
XLogP2.08
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.08
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

N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
CID 174428555
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 67700312
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid?
The IUPAC name of 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid (CID 70613386) is 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid.
What is the SMILES notation for 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid?
The canonical SMILES for 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid is CCC#CC(Cc1c[nH]c2ccccc12)(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid?
The InChIKey is IFRQSFVVMCCYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-4-9-17(16(21)22,19-12(2)20)10-13-11-18-15-8-6-5-7-14(13)15/h5-8,11,18H,3,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid?
2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(1H-indol-3-ylmethyl)hex-3-ynoic acid is sourced from PubChem (CID 70613386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).