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

C27H21ClN2O2 — CID 166630919

IUPAC[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C27H21ClN2O2/c1-16-6-11-23-18(14-16)15-24(32-23)27(31)30-13-12-21-20-4-2-3-5-22(20)29-25(21)26(30)17-7-9-19(28)10-8-17/h2-11,14-15,26,29H,12-13H2,1H3/t26-/m1/s1
InChIKeyHELFVTJVGWKZGA-AREMUKBSSA-N
MW440.93 g/mol
LogP6.66
Rot. Bonds2

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

[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 166630919) has the molecular formula C27H21ClN2O2 and a molecular weight of 440.93 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID166630919
Molecular FormulaC27H21ClN2O2
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Name[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C27H21ClN2O2/c1-16-6-11-23-18(14-16)15-24(32-23)27(31)30-13-12-21-20-4-2-3-5-22(20)29-25(21)26(30)17-7-9-19(28)10-8-17/h2-11,14-15,26,29H,12-13H2,1H3/t26-/m1/s1
InChIKeyHELFVTJVGWKZGA-AREMUKBSSA-N
XLogP6.66
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]methanone
CID 652786
N-[2-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 394233
(5-bromo-1-benzofuran-2-yl)-[(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1036937
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1036938
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
N-[2-(1-benzofuran-2-carbonylamino)ethylsulfonyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
CID 90085696
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone
CID 117937362
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 117937396

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 166630919) is [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccc(Cl)cc3)cc2c1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is HELFVTJVGWKZGA-AREMUKBSSA-N. The full InChI is InChI=1S/C27H21ClN2O2/c1-16-6-11-23-18(14-16)15-24(32-23)27(31)30-13-12-21-20-4-2-3-5-22(20)29-25(21)26(30)17-7-9-19(28)10-8-17/h2-11,14-15,26,29H,12-13H2,1H3/t26-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 440.93 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 166630919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).