methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C21H20N2O4 — CID 71884173

IUPACmethyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CC1c1ccco1)CC3
InChIInChI=1S/C21H20N2O4/c1-26-21(25)12-4-5-17-13(9-12)16-11-23(7-6-18(16)22-17)20(24)15-10-14(15)19-3-2-8-27-19/h2-5,8-9,14-15,22H,6-7,10-11H2,1H3
InChIKeyVCYSPERRXHJIHC-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.24
Rot. Bonds3

About methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 71884173) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID71884173
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CC1c1ccco1)CC3
InChIInChI=1S/C21H20N2O4/c1-26-21(25)12-4-5-17-13(9-12)16-11-23(7-6-18(16)22-17)20(24)15-10-14(15)19-3-2-8-27-19/h2-5,8-9,14-15,22H,6-7,10-11H2,1H3
InChIKeyVCYSPERRXHJIHC-UHFFFAOYSA-N
XLogP3.24
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 71884173) is methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CC1c1ccco1)CC3.
What is the InChIKey of methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is VCYSPERRXHJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-21(25)12-4-5-17-13(9-12)16-11-23(7-6-18(16)22-17)20(24)15-10-14(15)19-3-2-8-27-19/h2-5,8-9,14-15,22H,6-7,10-11H2,1H3.
What are the key properties of methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 71884173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).