N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide

C58H42BrN9O — CID 138737840

IUPACN-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccc(Cc6cccc(C(c7ccccc7)(c7ccccc7)n7cc(-c8cc9ccc(C)cc9[nH]8)c8nc(Br)cnc87)c6)cc5[nH]4)c3n2)c1
InChIInChI=1S/C58H42BrN9O/c1-3-53(69)63-44-19-11-13-38(28-44)51-32-61-56-54(66-51)45(31-60-56)49-29-40-23-21-37(27-48(40)65-49)25-36-12-10-18-43(26-36)58(41-14-6-4-7-15-41,42-16-8-5-9-17-42)68-34-46(55-57(68)62-33-52(59)67-55)50-30-39-22-20-35(2)24-47(39)64-50/h3-24,26-34,64-65H,1,25H2,2H3,(H,60,61)(H,63,69)
InChIKeyGLMCCNYIIKTYDG-UHFFFAOYSA-N
MW960.94 g/mol
LogP13.29
Rot. Bonds11

About N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide

N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (PubChem CID 138737840) has the molecular formula C58H42BrN9O and a molecular weight of 960.94 g/mol. Its IUPAC name is N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
PubChem CID138737840
Molecular FormulaC58H42BrN9O
Molecular Weight960.94 g/mol
Exact Mass959.27
IUPAC NameN-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccc(Cc6cccc(C(c7ccccc7)(c7ccccc7)n7cc(-c8cc9ccc(C)cc9[nH]8)c8nc(Br)cnc87)c6)cc5[nH]4)c3n2)c1
InChIInChI=1S/C58H42BrN9O/c1-3-53(69)63-44-19-11-13-38(28-44)51-32-61-56-54(66-51)45(31-60-56)49-29-40-23-21-37(27-48(40)65-49)25-36-12-10-18-43(26-36)58(41-14-6-4-7-15-41,42-16-8-5-9-17-42)68-34-46(55-57(68)62-33-52(59)67-55)50-30-39-22-20-35(2)24-47(39)64-50/h3-24,26-34,64-65H,1,25H2,2H3,(H,60,61)(H,63,69)
InChIKeyGLMCCNYIIKTYDG-UHFFFAOYSA-N
XLogP13.29
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.94
LogP ≤ 513.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (CID 138737840) is N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccc(Cc6cccc(C(c7ccccc7)(c7ccccc7)n7cc(-c8cc9ccc(C)cc9[nH]8)c8nc(Br)cnc87)c6)cc5[nH]4)c3n2)c1.
What is the InChIKey of N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The InChIKey is GLMCCNYIIKTYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42BrN9O/c1-3-53(69)63-44-19-11-13-38(28-44)51-32-61-56-54(66-51)45(31-60-56)49-29-40-23-21-37(27-48(40)65-49)25-36-12-10-18-43(26-36)58(41-14-6-4-7-15-41,42-16-8-5-9-17-42)68-34-46(55-57(68)62-33-52(59)67-55)50-30-39-22-20-35(2)24-47(39)64-50/h3-24,26-34,64-65H,1,25H2,2H3,(H,60,61)(H,63,69).
What are the key properties of N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide has a molecular weight of 960.94 g/mol, XLogP of 13.29, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[6-[[3-[[2-bromo-7-(6-methyl-1H-indol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 138737840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).