bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone

C39H36N10O3 — CID 67158088

IUPACbis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone
SMILESCn1cc(-c2cc3nccnc3[nH]2)c2cc(C3CN(C(=O)N4CCOC(c5ccc6c(c5)c(-c5cc7nccnc7[nH]5)cn6C)C4)CCO3)ccc21
InChIInChI=1S/C39H36N10O3/c1-46-19-27(29-17-31-37(44-29)42-9-7-40-31)25-15-23(3-5-33(25)46)35-21-48(11-13-51-35)39(50)49-12-14-52-36(22-49)24-4-6-34-26(16-24)28(20-47(34)2)30-18-32-38(45-30)43-10-8-41-32/h3-10,15-20,35-36H,11-14,21-22H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyMZMWGXQNIFOWGV-UHFFFAOYSA-N
MW692.78 g/mol
LogP6.11
Rot. Bonds4

About bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone

bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone (PubChem CID 67158088) has the molecular formula C39H36N10O3 and a molecular weight of 692.78 g/mol. Its IUPAC name is bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone.

Molecular Properties

Compound Namebis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone
PubChem CID67158088
Molecular FormulaC39H36N10O3
Molecular Weight692.78 g/mol
Exact Mass692.30
IUPAC Namebis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone
SMILESCn1cc(-c2cc3nccnc3[nH]2)c2cc(C3CN(C(=O)N4CCOC(c5ccc6c(c5)c(-c5cc7nccnc7[nH]5)cn6C)C4)CCO3)ccc21
InChIInChI=1S/C39H36N10O3/c1-46-19-27(29-17-31-37(44-29)42-9-7-40-31)25-15-23(3-5-33(25)46)35-21-48(11-13-51-35)39(50)49-12-14-52-36(22-49)24-4-6-34-26(16-24)28(20-47(34)2)30-18-32-38(45-30)43-10-8-41-32/h3-10,15-20,35-36H,11-14,21-22H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyMZMWGXQNIFOWGV-UHFFFAOYSA-N
XLogP6.11
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone?
The IUPAC name of bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone (CID 67158088) is bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone.
What is the SMILES notation for bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone?
The canonical SMILES for bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone is Cn1cc(-c2cc3nccnc3[nH]2)c2cc(C3CN(C(=O)N4CCOC(c5ccc6c(c5)c(-c5cc7nccnc7[nH]5)cn6C)C4)CCO3)ccc21.
What is the InChIKey of bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone?
The InChIKey is MZMWGXQNIFOWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N10O3/c1-46-19-27(29-17-31-37(44-29)42-9-7-40-31)25-15-23(3-5-33(25)46)35-21-48(11-13-51-35)39(50)49-12-14-52-36(22-49)24-4-6-34-26(16-24)28(20-47(34)2)30-18-32-38(45-30)43-10-8-41-32/h3-10,15-20,35-36H,11-14,21-22H2,1-2H3,(H,42,44)(H,43,45).
What are the key properties of bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone?
bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone has a molecular weight of 692.78 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone is sourced from PubChem (CID 67158088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).