8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C44H40Cl2F2N4 — CID 91134857

IUPAC8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2C2CCC2c2ccc(F)c(CN3CCc4c(c5cc(Cl)ccc5n4C4=C(c5ccc(F)cc5)CC4)C3)c2)C1
InChIInChI=1S/C44H40Cl2F2N4/c1-49-18-16-43-36(24-49)34-21-29(45)5-12-41(34)52(43)40-15-10-33(40)27-4-11-38(48)28(20-27)23-50-19-17-44-37(25-50)35-22-30(46)6-13-42(35)51(44)39-14-9-32(39)26-2-7-31(47)8-3-26/h2-8,11-13,20-22,33,40H,9-10,14-19,23-25H2,1H3
InChIKeyNQIUVAFJVPPTCT-UHFFFAOYSA-N
MW733.73 g/mol
LogP11.01
Rot. Bonds6

About 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 91134857) has the molecular formula C44H40Cl2F2N4 and a molecular weight of 733.73 g/mol. Its IUPAC name is 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID91134857
Molecular FormulaC44H40Cl2F2N4
Molecular Weight733.73 g/mol
Exact Mass732.26
IUPAC Name8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(Cl)ccc3n2C2CCC2c2ccc(F)c(CN3CCc4c(c5cc(Cl)ccc5n4C4=C(c5ccc(F)cc5)CC4)C3)c2)C1
InChIInChI=1S/C44H40Cl2F2N4/c1-49-18-16-43-36(24-49)34-21-29(45)5-12-41(34)52(43)40-15-10-33(40)27-4-11-38(48)28(20-27)23-50-19-17-44-37(25-50)35-22-30(46)6-13-42(35)51(44)39-14-9-32(39)26-2-7-31(47)8-3-26/h2-8,11-13,20-22,33,40H,9-10,14-19,23-25H2,1H3
InChIKeyNQIUVAFJVPPTCT-UHFFFAOYSA-N
XLogP11.01
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.73
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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

Launch Full Analysis

Related Compounds

3,6-Dichloro-9-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propyl]carbazole
CID 72546780
N,N'-bis[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134134153
8-chloro-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 45265367
8-chloro-5-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 90680891
Tris(9-methyl-3-chloro-6-carbazolyl)-2,2,2-trifluoroethane
CID 13899206
3,3'-((4-Chlorophenyl)methylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864641
3,3'-((3-Chlorophenyl)methylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864642
3,3'-((2,6-Dichlorophenyl)methylene)bis(1-(perfluoropyridin-4-yl)-1h-indole)
CID 145864645
2,8-Dichloro-5,11-didodecylindolo[3,2-b]carbazole
CID 58800340
9-[(3-Chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 127029330
N,N'-bis[[9-butyl-1-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine;hydrochloride
CID 145967288
N,N'-bis[[9-butyl-1-(4-chlorophenyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine
CID 145967289

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 91134857) is 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(Cl)ccc3n2C2CCC2c2ccc(F)c(CN3CCc4c(c5cc(Cl)ccc5n4C4=C(c5ccc(F)cc5)CC4)C3)c2)C1.
What is the InChIKey of 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is NQIUVAFJVPPTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40Cl2F2N4/c1-49-18-16-43-36(24-49)34-21-29(45)5-12-41(34)52(43)40-15-10-33(40)27-4-11-38(48)28(20-27)23-50-19-17-44-37(25-50)35-22-30(46)6-13-42(35)51(44)39-14-9-32(39)26-2-7-31(47)8-3-26/h2-8,11-13,20-22,33,40H,9-10,14-19,23-25H2,1H3.
What are the key properties of 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 733.73 g/mol, XLogP of 11.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[[5-[2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)cyclobutyl]-2-fluorophenyl]methyl]-5-[2-(4-fluorophenyl)cyclobuten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 91134857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).