methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate

C21H19ClN2O3 — CID 86655445

IUPACmethyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN2O3/c1-27-21(26)19(12-15-13-23-18-9-5-3-7-16(15)18)24-20(25)11-10-14-6-2-4-8-17(14)22/h2-11,13,19,23H,12H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyIBQVTXSALWKFKM-IBGZPJMESA-N
MW382.85 g/mol
LogP3.73
Rot. Bonds6

About methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 86655445) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID86655445
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Namemethyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN2O3/c1-27-21(26)19(12-15-13-23-18-9-5-3-7-16(15)18)24-20(25)11-10-14-6-2-4-8-17(14)22/h2-11,13,19,23H,12H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyIBQVTXSALWKFKM-IBGZPJMESA-N
XLogP3.73
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.73
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 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
CID 6161985
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate
CID 8560284
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175455463
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175455616
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate (CID 86655445) is methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is IBQVTXSALWKFKM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-27-21(26)19(12-15-13-23-18-9-5-3-7-16(15)18)24-20(25)11-10-14-6-2-4-8-17(14)22/h2-11,13,19,23H,12H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 382.85 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 86655445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).