methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate

C22H22N2O3 — CID 55939860

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C=C(C)c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-15(16-8-4-3-5-9-16)12-21(25)24-20(22(26)27-2)13-17-14-23-19-11-7-6-10-18(17)19/h3-12,14,20,23H,13H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyCKJCNPAOSQFHCI-HXUWFJFHSA-N
MW362.43 g/mol
LogP3.47
Rot. Bonds6

About methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate (PubChem CID 55939860) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
PubChem CID55939860
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C=C(C)c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-15(16-8-4-3-5-9-16)12-21(25)24-20(22(26)27-2)13-17-14-23-19-11-7-6-10-18(17)19/h3-12,14,20,23H,13H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyCKJCNPAOSQFHCI-HXUWFJFHSA-N
XLogP3.47
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
CID 6161985
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
CID 91978814
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate (CID 55939860) is methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C=C(C)c1ccccc1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate?
The InChIKey is CKJCNPAOSQFHCI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15(16-8-4-3-5-9-16)12-21(25)24-20(22(26)27-2)13-17-14-23-19-11-7-6-10-18(17)19/h3-12,14,20,23H,13H2,1-2H3,(H,24,25)/t20-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate has a molecular weight of 362.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate is sourced from PubChem (CID 55939860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).