1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one

C26H22N2O3 — CID 91531260

IUPAC1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccoc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C26H22N2O3/c29-24(8-5-17-10-13-30-16-17)28-12-9-21-20-3-1-2-4-22(20)27-25(21)26(28)19-6-7-23-18(15-19)11-14-31-23/h1-8,10,13,15-16,26-27H,9,11-12,14H2/t26-/m1/s1
InChIKeyFRXFEFYEFUYDDP-AREMUKBSSA-N
MW410.47 g/mol
LogP4.88
Rot. Bonds3

About 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one

1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one (PubChem CID 91531260) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one
PubChem CID91531260
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccoc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C26H22N2O3/c29-24(8-5-17-10-13-30-16-17)28-12-9-21-20-3-1-2-4-22(20)27-25(21)26(28)19-6-7-23-18(15-19)11-14-31-23/h1-8,10,13,15-16,26-27H,9,11-12,14H2/t26-/m1/s1
InChIKeyFRXFEFYEFUYDDP-AREMUKBSSA-N
XLogP4.88
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 54060965
(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 66993289
(E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 66993824
(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 66993978
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[6-(dimethylamino)-3-pyridinyl]prop-2-en-1-one
CID 90930233
(E)-3-(2-chloro-5-nitrophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 18800032
(E)-1-[1-(2,3-dihydro-1H-inden-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66994151
4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 91011689
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 87228647
3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54497479
(E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
CID 139842398
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one
CID 54165667

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one (CID 91531260) is 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one is O=C(C=Cc1ccoc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2.
What is the InChIKey of 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one?
The InChIKey is FRXFEFYEFUYDDP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-24(8-5-17-10-13-30-16-17)28-12-9-21-20-3-1-2-4-22(20)27-25(21)26(28)19-6-7-23-18(15-19)11-14-31-23/h1-8,10,13,15-16,26-27H,9,11-12,14H2/t26-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one?
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one has a molecular weight of 410.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 91531260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).