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

C29H23F3N2O2 — CID 66993618

IUPAC(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C29H23F3N2O2/c30-29(31,32)21-5-3-4-18(16-21)8-11-26(35)34-14-12-23-22-6-1-2-7-24(22)33-27(23)28(34)20-9-10-25-19(17-20)13-15-36-25/h1-11,16-17,28,33H,12-15H2/b11-8+/t28-/m1/s1
InChIKeyWEJPTHAVELHAQV-MSMCMOKRSA-N
MW488.51 g/mol
LogP6.31
Rot. Bonds3

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

(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 66993618) has the molecular formula C29H23F3N2O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID66993618
Molecular FormulaC29H23F3N2O2
Molecular Weight488.51 g/mol
Exact Mass488.17
IUPAC Name(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C29H23F3N2O2/c30-29(31,32)21-5-3-4-18(16-21)8-11-26(35)34-14-12-23-22-6-1-2-7-24(22)33-27(23)28(34)20-9-10-25-19(17-20)13-15-36-25/h1-11,16-17,28,33H,12-15H2/b11-8+/t28-/m1/s1
InChIKeyWEJPTHAVELHAQV-MSMCMOKRSA-N
XLogP6.31
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 66993618) is (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WEJPTHAVELHAQV-MSMCMOKRSA-N. The full InChI is InChI=1S/C29H23F3N2O2/c30-29(31,32)21-5-3-4-18(16-21)8-11-26(35)34-14-12-23-22-6-1-2-7-24(22)33-27(23)28(34)20-9-10-25-19(17-20)13-15-36-25/h1-11,16-17,28,33H,12-15H2/b11-8+/t28-/m1/s1.
What are the key properties of (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 488.51 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 66993618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).