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

C28H23FN2O3 — CID 166627183

IUPAC[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3cc(F)ccc3o2)cc1
InChIInChI=1S/C28H23FN2O3/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
InChIKeyOPXZVTFHZXCKLF-HHHXNRCGSA-N
MW454.50 g/mol
LogP6.24
Rot. Bonds4

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

[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone (PubChem CID 166627183) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
PubChem CID166627183
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
SMILESCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3cc(F)ccc3o2)cc1
InChIInChI=1S/C28H23FN2O3/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
InChIKeyOPXZVTFHZXCKLF-HHHXNRCGSA-N
XLogP6.24
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.24
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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Related Compounds

1-(7-Benzofuranyl)-4-((5-(4-fluorophenyl)-1H-pyrrol-2-yl)methyl)piperazine
CID 208917
5-{4-[4-(5-Fluoro-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide
CID 11316467
(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600973
3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
1-(2,6-dimethyl-1H-indol-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 1932249
2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid
CID 45105267
5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
CID 138105970
5-acetamido-N-[2-(8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 10460361
[2-(1H-Indol-3-yl)-1-methoxymethyl-1-(1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid benzofuran-2-ylmethyl ester
CID 10885893
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-3-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11754694
(4-methoxyphenyl)[1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-2-yl]methanone
CID 2739969
N-[2-(dimethylamino)-2-phenylethyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 3372555

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone?
The IUPAC name of [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone (CID 166627183) is [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone is CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3cc(F)ccc3o2)cc1.
What is the InChIKey of [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone?
The InChIKey is OPXZVTFHZXCKLF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23FN2O3/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 [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone?
[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone has a molecular weight of 454.50 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-fluoro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 166627183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).