dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate

C20H22N2O5 — CID 11728369

IUPACdimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/N(CCc1c[nH]c2ccccc12)C(C)=O)C(=O)OC
InChIInChI=1S/C20H22N2O5/c1-14(23)22(11-6-8-17(19(24)26-2)20(25)27-3)12-10-15-13-21-18-9-5-4-7-16(15)18/h4-9,11,13,21H,10,12H2,1-3H3/b11-6+
InChIKeyMIZBOXHANQPSEW-IZZDOVSWSA-N
MW370.41 g/mol
LogP2.35
Rot. Bonds7

About dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate

dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate (PubChem CID 11728369) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate
PubChem CID11728369
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namedimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/N(CCc1c[nH]c2ccccc12)C(C)=O)C(=O)OC
InChIInChI=1S/C20H22N2O5/c1-14(23)22(11-6-8-17(19(24)26-2)20(25)27-3)12-10-15-13-21-18-9-5-4-7-16(15)18/h4-9,11,13,21H,10,12H2,1-3H3/b11-6+
InChIKeyMIZBOXHANQPSEW-IZZDOVSWSA-N
XLogP2.35
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]acetohydrazide
CID 141443100
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-N-[(E)-prop-1-enyl]acetamide
CID 73294065
N-but-3-enyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 11448238
2-(1H-indol-3-yl)-N,N-dimethoxyethanamine
CID 87617375
methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate
CID 163118719
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476
N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-(methoxyamino)acetamide
CID 145368155
N-[2-(1H-indol-3-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]acetamide
CID 113056159
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate (CID 11728369) is dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate is COC(=O)C(=C/C=C/N(CCc1c[nH]c2ccccc12)C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate?
The InChIKey is MIZBOXHANQPSEW-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(23)22(11-6-8-17(19(24)26-2)20(25)27-3)12-10-15-13-21-18-9-5-4-7-16(15)18/h4-9,11,13,21H,10,12H2,1-3H3/b11-6+.
What are the key properties of dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate?
dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate has a molecular weight of 370.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]prop-2-enylidene]propanedioate is sourced from PubChem (CID 11728369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).