methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate

C18H22N2O2 — CID 102183904

IUPACmethyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESC=CCN(CC=C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H22N2O2/c1-4-10-20(11-5-2)17(18(21)22-3)12-14-13-19-16-9-7-6-8-15(14)16/h4-9,13,17,19H,1-2,10-12H2,3H3/t17-/m0/s1
InChIKeyDTFSZRLXKIWICL-KRWDZBQOSA-N
MW298.39 g/mol
LogP2.93
Rot. Bonds8

About methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 102183904) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID102183904
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESC=CCN(CC=C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C18H22N2O2/c1-4-10-20(11-5-2)17(18(21)22-3)12-14-13-19-16-9-7-6-8-15(14)16/h4-9,13,17,19H,1-2,10-12H2,3H3/t17-/m0/s1
InChIKeyDTFSZRLXKIWICL-KRWDZBQOSA-N
XLogP2.93
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[prop-2-enyl(prop-2-ynyl)amino]propanoate
CID 73230171
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
[(2R)-3-(1H-indol-3-yl)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium
CID 7006688
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate (CID 102183904) is methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate is C=CCN(CC=C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is DTFSZRLXKIWICL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-10-20(11-5-2)17(18(21)22-3)12-14-13-19-16-9-7-6-8-15(14)16/h4-9,13,17,19H,1-2,10-12H2,3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 298.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 102183904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).