4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride

C110H113BBr3Cl2N25O8S3 — CID 158034298

IUPAC4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride
SMILESBrc1cccc2[nH]ccc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Cc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Cc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(N)nc12.Cc1cc(Br)cc2nnc(N)nc12.Cl.Cl.O=S(=O)(NCCN1CCCC1)c1ccc(Br)cc1.OB(O)c1cccc2[nH]ccc12
InChIInChI=1S/2C29H30N6O2S.C16H13N5.C12H17BrN2O2S.C8H8BNO2.C8H7BrN4.C8H6BrN.2ClH/c2*1-20-17-22(24-5-4-6-26-25(24)11-12-30-26)19-27-29(20)32-28(34-33-27)18-21-7-9-23(10-8-21)38(36,37)31-13-16-35-14-2-3-15-35;1-9-7-10(8-14-15(9)19-16(17)21-20-14)11-3-2-4-13-12(11)5-6-18-13;13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15;11-9(12)7-2-1-3-8-6(7)4-5-10-8;1-4-2-5(9)3-6-7(4)11-8(10)13-12-6;9-7-2-1-3-8-6(7)4-5-10-8;;/h2*4-12,17,19,30-31H,2-3,13-16,18H2,1H3;2-8,18H,1H3,(H2,17,19,21);3-6,14H,1-2,7-10H2;1-5,10-12H;2-3H,1H3,(H2,10,11,13);1-5,10H;2*1H
InChIKeyLMLMMEOOTBMKBI-UHFFFAOYSA-N
MW2330.91 g/mol
LogP19.08
Rot. Bonds23

About 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride

4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride (PubChem CID 158034298) has the molecular formula C110H113BBr3Cl2N25O8S3 and a molecular weight of 2330.91 g/mol. Its IUPAC name is 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride.

Molecular Properties

Compound Name4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride
PubChem CID158034298
Molecular FormulaC110H113BBr3Cl2N25O8S3
Molecular Weight2330.91 g/mol
Exact Mass2325.54
IUPAC Name4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride
SMILESBrc1cccc2[nH]ccc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Cc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Cc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(N)nc12.Cc1cc(Br)cc2nnc(N)nc12.Cl.Cl.O=S(=O)(NCCN1CCCC1)c1ccc(Br)cc1.OB(O)c1cccc2[nH]ccc12
InChIInChI=1S/2C29H30N6O2S.C16H13N5.C12H17BrN2O2S.C8H8BNO2.C8H7BrN4.C8H6BrN.2ClH/c2*1-20-17-22(24-5-4-6-26-25(24)11-12-30-26)19-27-29(20)32-28(34-33-27)18-21-7-9-23(10-8-21)38(36,37)31-13-16-35-14-2-3-15-35;1-9-7-10(8-14-15(9)19-16(17)21-20-14)11-3-2-4-13-12(11)5-6-18-13;13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15;11-9(12)7-2-1-3-8-6(7)4-5-10-8;1-4-2-5(9)3-6-7(4)11-8(10)13-12-6;9-7-2-1-3-8-6(7)4-5-10-8;;/h2*4-12,17,19,30-31H,2-3,13-16,18H2,1H3;2-8,18H,1H3,(H2,17,19,21);3-6,14H,1-2,7-10H2;1-5,10-12H;2-3H,1H3,(H2,10,11,13);1-5,10H;2*1H
InChIKeyLMLMMEOOTBMKBI-UHFFFAOYSA-N
XLogP19.08
TPSA474.36 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002330.91
LogP ≤ 519.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride with MolForge

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Related Compounds

1-[3-(3-bromophenyl)indazol-1-yl]-3,6-ditert-butyl-9-(4-methylphenyl)sulfonylcarbazole;N-[3-[1-(3,6-ditert-butyl-9H-carbazol-1-yl)indazol-3-yl]phenyl]-N-(2-phenylphenyl)pyridin-2-amine;N-[3-[1-[3,6-ditert-butyl-9-(4-methylphenyl)sulfonylcarbazol-1-yl]indazol-3-yl]phenyl]-N-(2-phenylphenyl)pyridin-2-amine;N-(2-phenylphenyl)pyridin-2-amine
CID 158755496
4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride
CID 161117848
sodium;8-bromo-9-(difluoromethyl)-7-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-(difluoromethyl)-7-fluoro-8-(7-fluoro-1H-indol-3-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;9-(difluoromethyl)-7-fluoro-8-(7-fluoro-1-methylsulfonylindol-3-yl)-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-1-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;hydroxyazanide
CID 167582448

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride?
The IUPAC name of 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride (CID 158034298) is 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride.
What is the SMILES notation for 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride?
The canonical SMILES for 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride is Brc1cccc2[nH]ccc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Cc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Cc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(N)nc12.Cc1cc(Br)cc2nnc(N)nc12.Cl.Cl.O=S(=O)(NCCN1CCCC1)c1ccc(Br)cc1.OB(O)c1cccc2[nH]ccc12.
What is the InChIKey of 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride?
The InChIKey is LMLMMEOOTBMKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H30N6O2S.C16H13N5.C12H17BrN2O2S.C8H8BNO2.C8H7BrN4.C8H6BrN.2ClH/c2*1-20-17-22(24-5-4-6-26-25(24)11-12-30-26)19-27-29(20)32-28(34-33-27)18-21-7-9-23(10-8-21)38(36,37)31-13-16-35-14-2-3-15-35;1-9-7-10(8-14-15(9)19-16(17)21-20-14)11-3-2-4-13-12(11)5-6-18-13;13-11-3-5-12(6-4-11)18(16,17)14-7-10-15-8-1-2-9-15;11-9(12)7-2-1-3-8-6(7)4-5-10-8;1-4-2-5(9)3-6-7(4)11-8(10)13-12-6;9-7-2-1-3-8-6(7)4-5-10-8;;/h2*4-12,17,19,30-31H,2-3,13-16,18H2,1H3;2-8,18H,1H3,(H2,17,19,21);3-6,14H,1-2,7-10H2;1-5,10-12H;2-3H,1H3,(H2,10,11,13);1-5,10H;2*1H.
What are the key properties of 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride?
4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride has a molecular weight of 2330.91 g/mol, XLogP of 19.08, 23 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indole;7-bromo-5-methyl-1,2,4-benzotriazin-3-amine;4-bromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;1H-indol-4-ylboronic acid;7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(4-[[7-(1H-indol-4-yl)-5-methyl-1,2,4-benzotriazin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide);dihydrochloride is sourced from PubChem (CID 158034298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).