1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one

C43H44F2N4O — CID 174814527

IUPAC1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one
SMILESCc1ccc2c(c1)c1c(n2CC(C(=O)C(Cn2c3c(c4cc(C)ccc42)CN(C)CC3)c2ccc(F)cc2)c2ccc(F)cc2)CCN(C)C1
InChIInChI=1S/C43H44F2N4O/c1-27-5-15-39-33(21-27)37-23-46(3)19-17-41(37)48(39)25-35(29-7-11-31(44)12-8-29)43(50)36(30-9-13-32(45)14-10-30)26-49-40-16-6-28(2)22-34(40)38-24-47(4)20-18-42(38)49/h5-16,21-22,35-36H,17-20,23-26H2,1-4H3
InChIKeyMADBNEXXLTTYDA-UHFFFAOYSA-N
MW670.85 g/mol
LogP8.30
Rot. Bonds8

About 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one

1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one (PubChem CID 174814527) has the molecular formula C43H44F2N4O and a molecular weight of 670.85 g/mol. Its IUPAC name is 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one
PubChem CID174814527
Molecular FormulaC43H44F2N4O
Molecular Weight670.85 g/mol
Exact Mass670.35
IUPAC Name1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one
SMILESCc1ccc2c(c1)c1c(n2CC(C(=O)C(Cn2c3c(c4cc(C)ccc42)CN(C)CC3)c2ccc(F)cc2)c2ccc(F)cc2)CCN(C)C1
InChIInChI=1S/C43H44F2N4O/c1-27-5-15-39-33(21-27)37-23-46(3)19-17-41(37)48(39)25-35(29-7-11-31(44)12-8-29)43(50)36(30-9-13-32(45)14-10-30)26-49-40-16-6-28(2)22-34(40)38-24-47(4)20-18-42(38)49/h5-16,21-22,35-36H,17-20,23-26H2,1-4H3
InChIKeyMADBNEXXLTTYDA-UHFFFAOYSA-N
XLogP8.30
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-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 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
The IUPAC name of 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one (CID 174814527) is 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one is Cc1ccc2c(c1)c1c(n2CC(C(=O)C(Cn2c3c(c4cc(C)ccc42)CN(C)CC3)c2ccc(F)cc2)c2ccc(F)cc2)CCN(C)C1.
What is the InChIKey of 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
The InChIKey is MADBNEXXLTTYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2N4O/c1-27-5-15-39-33(21-27)37-23-46(3)19-17-41(37)48(39)25-35(29-7-11-31(44)12-8-29)43(50)36(30-9-13-32(45)14-10-30)26-49-40-16-6-28(2)22-34(40)38-24-47(4)20-18-42(38)49/h5-16,21-22,35-36H,17-20,23-26H2,1-4H3.
What are the key properties of 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one?
1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one has a molecular weight of 670.85 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,4-bis(4-fluorophenyl)pentan-3-one is sourced from PubChem (CID 174814527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).