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

C28H23BrN2O3 — CID 1036938

IUPAC(5-bromo-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(Br)ccc3o2)cc1
InChIInChI=1S/C28H23BrN2O3/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
InChIKeyHYGQEPYIAJHBLE-HHHXNRCGSA-N
MW515.41 g/mol
LogP6.86
Rot. Bonds4

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

(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 1036938) has the molecular formula C28H23BrN2O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is (5-bromo-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-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID1036938
Molecular FormulaC28H23BrN2O3
Molecular Weight515.41 g/mol
Exact Mass514.09
IUPAC Name(5-bromo-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(Br)ccc3o2)cc1
InChIInChI=1S/C28H23BrN2O3/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
InChIKeyHYGQEPYIAJHBLE-HHHXNRCGSA-N
XLogP6.86
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-methyl-N-(3-pyridinyl)-1-benzofuran-2-carboxamide
CID 852716
2-(4-(furan-2-carbonyl)piperazin-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2016055
(5-bromo-1-benzofuran-2-yl)-[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1036937
Antimalarial agent 12
CID 1252391
(5-bromo-1-benzofuran-2-yl)-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1252394
(5-bromo-1-benzofuran-2-yl)[1-(4-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methanone
CID 4305429
(5-bromo-1-benzofuran-2-yl)[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methanone
CID 4593516
(1-Benzo[1,3]dioxol-5-yl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-(5-phenyl-furan-2-yl)-methanone
CID 10161792
(5-bromo-1,3-benzoxazol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 156869278
(5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 156869302
(5-chloro-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 156869314
5-[4-hydroxy-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 44170013

Frequently Asked Questions

What is the IUPAC name of (5-bromo-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-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 1036938) is (5-bromo-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-bromo-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-bromo-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(Br)ccc3o2)cc1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is HYGQEPYIAJHBLE-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23BrN2O3/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-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(5-bromo-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 515.41 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-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 1036938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).