1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C28H21F3N2O4 — CID 57205569

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OC(F)(F)F)cc1)C1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C28H21F3N2O4/c29-28(30,31)37-18-9-5-16(6-10-18)7-11-23(34)22-14-20-19-3-1-2-4-21(19)32-27(20)26(33-22)17-8-12-24-25(13-17)36-15-35-24/h1-13,22,26,32-33H,14-15H2
InChIKeyKSPBDBAPRXRHET-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.68
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 57205569) has the molecular formula C28H21F3N2O4 and a molecular weight of 506.48 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID57205569
Molecular FormulaC28H21F3N2O4
Molecular Weight506.48 g/mol
Exact Mass506.15
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OC(F)(F)F)cc1)C1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C28H21F3N2O4/c29-28(30,31)37-18-9-5-16(6-10-18)7-11-23(34)22-14-20-19-3-1-2-4-21(19)32-27(20)26(33-22)17-8-12-24-25(13-17)36-15-35-24/h1-13,22,26,32-33H,14-15H2
InChIKeyKSPBDBAPRXRHET-UHFFFAOYSA-N
XLogP5.68
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 57205569) is 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(OC(F)(F)F)cc1)C1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is KSPBDBAPRXRHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O4/c29-28(30,31)37-18-9-5-16(6-10-18)7-11-23(34)22-14-20-19-3-1-2-4-21(19)32-27(20)26(33-22)17-8-12-24-25(13-17)36-15-35-24/h1-13,22,26,32-33H,14-15H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 506.48 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57205569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).