N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine

C56H64BBrN8O8S2 — CID 163643125

IUPACN-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine
SMILESC.C.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(NC(=O)C4CC4)c3)c3cccc(N)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc(N)c32)cc1.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C24H22N4O3S.C21H25BN2O4S.C9H9BrN2O.2CH4/c1-15-5-9-18(10-6-15)32(30,31)28-14-20(19-3-2-4-21(25)23(19)28)17-11-12-26-22(13-17)27-24(29)16-7-8-16;1-14-9-11-15(12-10-14)29(25,26)24-13-17(16-7-6-8-18(23)19(16)24)22-27-20(2,3)21(4,5)28-22;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6;;/h2-6,9-14,16H,7-8,25H2,1H3,(H,26,27,29);6-13H,23H2,1-5H3;3-6H,1-2H2,(H,11,12,13);2*1H4
InChIKeyIFZSJDCFQQRKBP-UHFFFAOYSA-N
MW1132.03 g/mol
LogP10.71
Rot. Bonds10

About N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine

N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine (PubChem CID 163643125) has the molecular formula C56H64BBrN8O8S2 and a molecular weight of 1132.03 g/mol. Its IUPAC name is N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine.

Molecular Properties

Compound NameN-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine
PubChem CID163643125
Molecular FormulaC56H64BBrN8O8S2
Molecular Weight1132.03 g/mol
Exact Mass1130.36
IUPAC NameN-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine
SMILESC.C.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(NC(=O)C4CC4)c3)c3cccc(N)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc(N)c32)cc1.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C24H22N4O3S.C21H25BN2O4S.C9H9BrN2O.2CH4/c1-15-5-9-18(10-6-15)32(30,31)28-14-20(19-3-2-4-21(25)23(19)28)17-11-12-26-22(13-17)27-24(29)16-7-8-16;1-14-9-11-15(12-10-14)29(25,26)24-13-17(16-7-6-8-18(23)19(16)24)22-27-20(2,3)21(4,5)28-22;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6;;/h2-6,9-14,16H,7-8,25H2,1H3,(H,26,27,29);6-13H,23H2,1-5H3;3-6H,1-2H2,(H,11,12,13);2*1H4
InChIKeyIFZSJDCFQQRKBP-UHFFFAOYSA-N
XLogP10.71
TPSA232.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.03
LogP ≤ 510.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine with MolForge

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Related Compounds

4-bromo-7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridine;2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide;2,2-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 159172724
N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 146571615
1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 160753810
sodium;amino(hydroxy)azanide;N-[4-(7-amino-1H-indol-3-yl)-2-pyridinyl]cyclopropanecarboxamide;N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;methane
CID 163442469

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine?
The IUPAC name of N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine (CID 163643125) is N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine.
What is the SMILES notation for N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine?
The canonical SMILES for N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine is C.C.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(NC(=O)C4CC4)c3)c3cccc(N)c32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc(N)c32)cc1.O=C(Nc1cc(Br)ccn1)C1CC1.
What is the InChIKey of N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine?
The InChIKey is IFZSJDCFQQRKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S.C21H25BN2O4S.C9H9BrN2O.2CH4/c1-15-5-9-18(10-6-15)32(30,31)28-14-20(19-3-2-4-21(25)23(19)28)17-11-12-26-22(13-17)27-24(29)16-7-8-16;1-14-9-11-15(12-10-14)29(25,26)24-13-17(16-7-6-8-18(23)19(16)24)22-27-20(2,3)21(4,5)28-22;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6;;/h2-6,9-14,16H,7-8,25H2,1H3,(H,26,27,29);6-13H,23H2,1-5H3;3-6H,1-2H2,(H,11,12,13);2*1H4.
What are the key properties of N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine?
N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine has a molecular weight of 1132.03 g/mol, XLogP of 10.71, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine is sourced from PubChem (CID 163643125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).