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

C68H48BrIN8O — CID 139541595

IUPACN-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3c(n2)c(-c2cc4ccc(Cc5cccc(C(c6ccccc6)(c6ccccc6)n6cc(I)c7nc(Br)cnc76)c5)cc4[nH]2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C68H48BrIN8O/c1-2-62(79)73-55-33-19-21-47(39-55)60-41-71-65-63(75-60)56(43-77(65)67(49-22-8-3-9-23-49,50-24-10-4-11-25-50)51-26-12-5-13-27-51)59-40-48-35-34-46(38-58(48)74-59)36-45-20-18-32-54(37-45)68(52-28-14-6-15-29-52,53-30-16-7-17-31-53)78-44-57(70)64-66(78)72-42-61(69)76-64/h2-35,37-44,74H,1,36H2,(H,73,79)
InChIKeySFGWOCSLWUVWLT-UHFFFAOYSA-N
MW1200.00 g/mol
LogP15.75
Rot. Bonds14

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

N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (PubChem CID 139541595) has the molecular formula C68H48BrIN8O and a molecular weight of 1200.00 g/mol. Its IUPAC name is N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
PubChem CID139541595
Molecular FormulaC68H48BrIN8O
Molecular Weight1200.00 g/mol
Exact Mass1198.22
IUPAC NameN-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3c(n2)c(-c2cc4ccc(Cc5cccc(C(c6ccccc6)(c6ccccc6)n6cc(I)c7nc(Br)cnc76)c5)cc4[nH]2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C68H48BrIN8O/c1-2-62(79)73-55-33-19-21-47(39-55)60-41-71-65-63(75-60)56(43-77(65)67(49-22-8-3-9-23-49,50-24-10-4-11-25-50)51-26-12-5-13-27-51)59-40-48-35-34-46(38-58(48)74-59)36-45-20-18-32-54(37-45)68(52-28-14-6-15-29-52,53-30-16-7-17-31-53)78-44-57(70)64-66(78)72-42-61(69)76-64/h2-35,37-44,74H,1,36H2,(H,73,79)
InChIKeySFGWOCSLWUVWLT-UHFFFAOYSA-N
XLogP15.75
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.00
LogP ≤ 515.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[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-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (CID 139541595) is N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3c(n2)c(-c2cc4ccc(Cc5cccc(C(c6ccccc6)(c6ccccc6)n6cc(I)c7nc(Br)cnc76)c5)cc4[nH]2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The InChIKey is SFGWOCSLWUVWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48BrIN8O/c1-2-62(79)73-55-33-19-21-47(39-55)60-41-71-65-63(75-60)56(43-77(65)67(49-22-8-3-9-23-49,50-24-10-4-11-25-50)51-26-12-5-13-27-51)59-40-48-35-34-46(38-58(48)74-59)36-45-20-18-32-54(37-45)68(52-28-14-6-15-29-52,53-30-16-7-17-31-53)78-44-57(70)64-66(78)72-42-61(69)76-64/h2-35,37-44,74H,1,36H2,(H,73,79).
What are the key properties of N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide has a molecular weight of 1200.00 g/mol, XLogP of 15.75, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[6-[[3-[(2-bromo-7-iodopyrrolo[2,3-b]pyrazin-5-yl)-diphenylmethyl]phenyl]methyl]-1H-indol-2-yl]-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 139541595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).