1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one

C72H71BrF6N10O5S2 — CID 159015658

IUPAC1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one
SMILESCc1cccc(CBr)c1.Cc1cccc(CN2CC(Cc3cccc(C(F)(F)F)c3)(Cc3cccc(C(F)(F)F)c3)c3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)c1.O=C1Cc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2N1
InChIInChI=1S/C44H41F6N5O2S.C20H21N5O3S.C8H9Br/c1-29-5-2-8-32(19-29)25-55-28-42(23-30-6-3-9-34(20-30)43(45,46)47,24-31-7-4-10-35(21-31)44(48,49)50)37-22-33(11-12-38(37)55)40(56)54-26-36(27-54)52-14-16-53(17-15-52)41(57)39-51-13-18-58-39;26-17-10-14-9-13(1-2-16(14)22-17)19(27)25-11-15(12-25)23-4-6-24(7-5-23)20(28)18-21-3-8-29-18;1-7-3-2-4-8(5-7)6-9/h2-13,18-22,36H,14-17,23-28H2,1H3;1-3,8-9,15H,4-7,10-12H2,(H,22,26);2-5H,6H2,1H3
InChIKeyJTBBXWSJDIDEAA-UHFFFAOYSA-N
MW1414.45 g/mol
LogP12.32
Rot. Bonds13

About 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one

1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one (PubChem CID 159015658) has the molecular formula C72H71BrF6N10O5S2 and a molecular weight of 1414.45 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one
PubChem CID159015658
Molecular FormulaC72H71BrF6N10O5S2
Molecular Weight1414.45 g/mol
Exact Mass1412.41
IUPAC Name1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one
SMILESCc1cccc(CBr)c1.Cc1cccc(CN2CC(Cc3cccc(C(F)(F)F)c3)(Cc3cccc(C(F)(F)F)c3)c3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)c1.O=C1Cc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2N1
InChIInChI=1S/C44H41F6N5O2S.C20H21N5O3S.C8H9Br/c1-29-5-2-8-32(19-29)25-55-28-42(23-30-6-3-9-34(20-30)43(45,46)47,24-31-7-4-10-35(21-31)44(48,49)50)37-22-33(11-12-38(37)55)40(56)54-26-36(27-54)52-14-16-53(17-15-52)41(57)39-51-13-18-58-39;26-17-10-14-9-13(1-2-16(14)22-17)19(27)25-11-15(12-25)23-4-6-24(7-5-23)20(28)18-21-3-8-29-18;1-7-3-2-4-8(5-7)6-9/h2-13,18-22,36H,14-17,23-28H2,1H3;1-3,8-9,15H,4-7,10-12H2,(H,22,26);2-5H,6H2,1H3
InChIKeyJTBBXWSJDIDEAA-UHFFFAOYSA-N
XLogP12.32
TPSA145.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.45
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one 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

5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-1H-indol-2-one
CID 49784411
5-[3-[4-(1,3-Thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 59625797
1-[(3-Methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 59626150
[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 89798533
[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]methanone
CID 89799915
1-(Bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 159820899
1-(Bromomethyl)-3-methylbenzene;1-[(3-methylphenyl)methyl]-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]indol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one
CID 160054961
1,3,3-Tribenzyl-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indol-2-one
CID 66779735
[4-(Azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)-2,3-dihydroindole-5-carboxylic acid;[1-(4-fluorophenyl)-2,3-dihydroindol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 159148452
bromobenzene;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 159507514
bromobenzene;methane;(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 159571245
(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;bromomethylbenzene;1,2,3,4-tetrahydroquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 160691295

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one?
The IUPAC name of 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one (CID 159015658) is 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one is Cc1cccc(CBr)c1.Cc1cccc(CN2CC(Cc3cccc(C(F)(F)F)c3)(Cc3cccc(C(F)(F)F)c3)c3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)c1.O=C1Cc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2N1.
What is the InChIKey of 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one?
The InChIKey is JTBBXWSJDIDEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F6N5O2S.C20H21N5O3S.C8H9Br/c1-29-5-2-8-32(19-29)25-55-28-42(23-30-6-3-9-34(20-30)43(45,46)47,24-31-7-4-10-35(21-31)44(48,49)50)37-22-33(11-12-38(37)55)40(56)54-26-36(27-54)52-14-16-53(17-15-52)41(57)39-51-13-18-58-39;26-17-10-14-9-13(1-2-16(14)22-17)19(27)25-11-15(12-25)23-4-6-24(7-5-23)20(28)18-21-3-8-29-18;1-7-3-2-4-8(5-7)6-9/h2-13,18-22,36H,14-17,23-28H2,1H3;1-3,8-9,15H,4-7,10-12H2,(H,22,26);2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one?
1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one has a molecular weight of 1414.45 g/mol, XLogP of 12.32, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methylbenzene;[1-[(3-methylphenyl)methyl]-3,3-bis[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 159015658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).