ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate

C18H21NO3 — CID 58866286

IUPACethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc2cc(C3(O)CCC3)n(C)c2c1
InChIInChI=1S/C18H21NO3/c1-3-22-17(20)8-6-13-5-7-14-12-16(18(21)9-4-10-18)19(2)15(14)11-13/h5-8,11-12,21H,3-4,9-10H2,1-2H3/b8-6-
InChIKeyLOYMYGRGJDCSCK-VURMDHGXSA-N
MW299.37 g/mol
LogP3.13
Rot. Bonds4

About ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate

ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate (PubChem CID 58866286) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate
PubChem CID58866286
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc2cc(C3(O)CCC3)n(C)c2c1
InChIInChI=1S/C18H21NO3/c1-3-22-17(20)8-6-13-5-7-14-12-16(18(21)9-4-10-18)19(2)15(14)11-13/h5-8,11-12,21H,3-4,9-10H2,1-2H3/b8-6-
InChIKeyLOYMYGRGJDCSCK-VURMDHGXSA-N
XLogP3.13
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate (CID 58866286) is ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate is CCOC(=O)/C=C\c1ccc2cc(C3(O)CCC3)n(C)c2c1.
What is the InChIKey of ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate?
The InChIKey is LOYMYGRGJDCSCK-VURMDHGXSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-22-17(20)8-6-13-5-7-14-12-16(18(21)9-4-10-18)19(2)15(14)11-13/h5-8,11-12,21H,3-4,9-10H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate?
ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate has a molecular weight of 299.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(1-hydroxycyclobutyl)-1-methylindol-6-yl]prop-2-enoate is sourced from PubChem (CID 58866286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).