methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate

C19H24N2O3 — CID 169492050

IUPACmethyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate
SMILESC=CC(C)(C)n1cc(C[C@H](NC(C)=O)C(=O)OC)c2ccccc21
InChIInChI=1S/C19H24N2O3/c1-6-19(3,4)21-12-14(15-9-7-8-10-17(15)21)11-16(18(23)24-5)20-13(2)22/h6-10,12,16H,1,11H2,2-5H3,(H,20,22)/t16-/m0/s1
InChIKeyREAIGAUYAUSOEN-INIZCTEOSA-N
MW328.41 g/mol
LogP2.78
Rot. Bonds6

About methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate

methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate (PubChem CID 169492050) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate
PubChem CID169492050
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Namemethyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate
SMILESC=CC(C)(C)n1cc(C[C@H](NC(C)=O)C(=O)OC)c2ccccc21
InChIInChI=1S/C19H24N2O3/c1-6-19(3,4)21-12-14(15-9-7-8-10-17(15)21)11-16(18(23)24-5)20-13(2)22/h6-10,12,16H,1,11H2,2-5H3,(H,20,22)/t16-/m0/s1
InChIKeyREAIGAUYAUSOEN-INIZCTEOSA-N
XLogP2.78
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
CID 162143540
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
CID 46237898
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
CID 101161769
methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155933885
methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
CID 100944705
prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate
CID 138969607
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate
CID 86655459

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate (CID 169492050) is methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate is C=CC(C)(C)n1cc(C[C@H](NC(C)=O)C(=O)OC)c2ccccc21.
What is the InChIKey of methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate?
The InChIKey is REAIGAUYAUSOEN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-6-19(3,4)21-12-14(15-9-7-8-10-17(15)21)11-16(18(23)24-5)20-13(2)22/h6-10,12,16H,1,11H2,2-5H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate?
methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate has a molecular weight of 328.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate is sourced from PubChem (CID 169492050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).