methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate

C14H16N3O4- — CID 163118719

IUPACmethyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)C(=CNCCc1c[nH]c2ccccc12)N([O-])O
InChIInChI=1S/C14H16N3O4/c1-21-14(18)13(17(19)20)9-15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,15-16,19H,6-7H2,1H3/q-1
InChIKeyMQVKKRGTUDYKSQ-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.50
Rot. Bonds6

About methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate

methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate (PubChem CID 163118719) has the molecular formula C14H16N3O4- and a molecular weight of 290.30 g/mol. Its IUPAC name is methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate
PubChem CID163118719
Molecular FormulaC14H16N3O4-
Molecular Weight290.30 g/mol
Exact Mass290.11
IUPAC Namemethyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)C(=CNCCc1c[nH]c2ccccc12)N([O-])O
InChIInChI=1S/C14H16N3O4/c1-21-14(18)13(17(19)20)9-15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,15-16,19H,6-7H2,1H3/q-1
InChIKeyMQVKKRGTUDYKSQ-UHFFFAOYSA-N
XLogP1.50
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(1H-indol-3-yl)ethyl]prop-1-en-1-amine
CID 118478788
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938
(Z)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829740
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopentanamide
CID 20668757
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 9120119
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102
ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
CID 11243527
1-[2-(1H-indol-3-yl)ethylamino]propan-2-one
CID 91330877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate (CID 163118719) is methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate is COC(=O)C(=CNCCc1c[nH]c2ccccc12)N([O-])O.
What is the InChIKey of methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate?
The InChIKey is MQVKKRGTUDYKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3O4/c1-21-14(18)13(17(19)20)9-15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,15-16,19H,6-7H2,1H3/q-1.
What are the key properties of methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate?
methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate has a molecular weight of 290.30 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(oxido)amino]-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enoate is sourced from PubChem (CID 163118719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).