methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate

C18H20N2O3 — CID 31894582

IUPACmethyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)C=C(C)C)C3
InChIInChI=1S/C18H20N2O3/c1-11(2)9-16(21)20-8-7-15-14(10-20)12-5-4-6-13(17(12)19-15)18(22)23-3/h4-6,9,19H,7-8,10H2,1-3H3
InChIKeyUSFUWTDLDDWKKR-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.81
Rot. Bonds2

About methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate

methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate (PubChem CID 31894582) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
PubChem CID31894582
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)C=C(C)C)C3
InChIInChI=1S/C18H20N2O3/c1-11(2)9-16(21)20-8-7-15-14(10-20)12-5-4-6-13(17(12)19-15)18(22)23-3/h4-6,9,19H,7-8,10H2,1-3H3
InChIKeyUSFUWTDLDDWKKR-UHFFFAOYSA-N
XLogP2.81
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
The IUPAC name of methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate (CID 31894582) is methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
The canonical SMILES for methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate is COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)C=C(C)C)C3.
What is the InChIKey of methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
The InChIKey is USFUWTDLDDWKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11(2)9-16(21)20-8-7-15-14(10-20)12-5-4-6-13(17(12)19-15)18(22)23-3/h4-6,9,19H,7-8,10H2,1-3H3.
What are the key properties of methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate is sourced from PubChem (CID 31894582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).