1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C28H24N2O3 — CID 156869280

IUPAC1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C28H24N2O3/c1-2-32-20-13-11-18(12-14-20)27-26-22(21-8-4-5-9-23(21)29-26)15-16-30(27)28(31)25-17-19-7-3-6-10-24(19)33-25/h3-14,17,27,29H,2,15-16H2,1H3/t27-/m1/s1
InChIKeyFXJUXRNWVHSSNF-HHHXNRCGSA-N
MW436.51 g/mol
LogP6.10
Rot. Bonds4

About 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 156869280) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID156869280
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C28H24N2O3/c1-2-32-20-13-11-18(12-14-20)27-26-22(21-8-4-5-9-23(21)29-26)15-16-30(27)28(31)25-17-19-7-3-6-10-24(19)33-25/h3-14,17,27,29H,2,15-16H2,1H3/t27-/m1/s1
InChIKeyFXJUXRNWVHSSNF-HHHXNRCGSA-N
XLogP6.10
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 156869280) is 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is FXJUXRNWVHSSNF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-2-32-20-13-11-18(12-14-20)27-26-22(21-8-4-5-9-23(21)29-26)15-16-30(27)28(31)25-17-19-7-3-6-10-24(19)33-25/h3-14,17,27,29H,2,15-16H2,1H3/t27-/m1/s1.
What are the key properties of 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 436.51 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 156869280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).