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

C28H23ClN2O3 — CID 156869314

IUPAC(5-chloro-1-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)c2cc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C28H23ClN2O3/c1-2-33-20-10-7-17(8-11-20)27-26-22(21-5-3-4-6-23(21)30-26)13-14-31(27)28(32)25-16-18-15-19(29)9-12-24(18)34-25/h3-12,15-16,27,30H,2,13-14H2,1H3/t27-/m1/s1
InChIKeyPJDBRZWDDUFVII-HHHXNRCGSA-N
MW470.96 g/mol
LogP6.75
Rot. Bonds4

About (5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 156869314) has the molecular formula C28H23ClN2O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID156869314
Molecular FormulaC28H23ClN2O3
Molecular Weight470.96 g/mol
Exact Mass470.14
IUPAC Name(5-chloro-1-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)c2cc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C28H23ClN2O3/c1-2-33-20-10-7-17(8-11-20)27-26-22(21-5-3-4-6-23(21)30-26)13-14-31(27)28(32)25-16-18-15-19(29)9-12-24(18)34-25/h3-12,15-16,27,30H,2,13-14H2,1H3/t27-/m1/s1
InChIKeyPJDBRZWDDUFVII-HHHXNRCGSA-N
XLogP6.75
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 56.75
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 (5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 156869314) is (5-chloro-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 (5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (5-chloro-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)c2cc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is PJDBRZWDDUFVII-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23ClN2O3/c1-2-33-20-10-7-17(8-11-20)27-26-22(21-5-3-4-6-23(21)30-26)13-14-31(27)28(32)25-16-18-15-19(29)9-12-24(18)34-25/h3-12,15-16,27,30H,2,13-14H2,1H3/t27-/m1/s1.
What are the key properties of (5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(5-chloro-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 470.96 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-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 156869314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).