methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate

C16H17NO3 — CID 162408594

IUPACmethyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate
SMILESC=CCn1c(C(O)C(=C)C(=O)OC)cc2ccccc21
InChIInChI=1S/C16H17NO3/c1-4-9-17-13-8-6-5-7-12(13)10-14(17)15(18)11(2)16(19)20-3/h4-8,10,15,18H,1-2,9H2,3H3
InChIKeyJVVCSKVFEJBZKI-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate

methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate (PubChem CID 162408594) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate
PubChem CID162408594
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate
SMILESC=CCn1c(C(O)C(=C)C(=O)OC)cc2ccccc21
InChIInChI=1S/C16H17NO3/c1-4-9-17-13-8-6-5-7-12(13)10-14(17)15(18)11(2)16(19)20-3/h4-8,10,15,18H,1-2,9H2,3H3
InChIKeyJVVCSKVFEJBZKI-UHFFFAOYSA-N
XLogP2.59
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(1-prop-2-enylindol-2-yl)but-3-en-2-one
CID 23028021
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
CID 154662033
CID 154662033
methyl 2-benzhydrylprop-2-enoate
CID 67016942
1-prop-2-enyl-N-pyridin-2-ylindole-2-carboxamide
CID 86225735
methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
CID 134836082
(Z)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[methyl-(1-prop-2-enylindole-2-carbonyl)amino]-3-oxoprop-1-ene-2-diazonium
CID 11058051
ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate
CID 16686164
methyl 2-ethyl-4-indol-1-ylbut-2-enoate
CID 77101166
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate (CID 162408594) is methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate is C=CCn1c(C(O)C(=C)C(=O)OC)cc2ccccc21.
What is the InChIKey of methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate?
The InChIKey is JVVCSKVFEJBZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-9-17-13-8-6-5-7-12(13)10-14(17)15(18)11(2)16(19)20-3/h4-8,10,15,18H,1-2,9H2,3H3.
What are the key properties of methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate?
methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate has a molecular weight of 271.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 162408594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).