[2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate

C61H52N8O5 — CID 135360428

IUPAC[2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate
SMILESO=C(OC(=O)c1cccc(C#Cc2cn(CCCN3CCOCC3)c3ncccc23)c1-c1ccc2cc[nH]c2c1)c1cccc(C#Cc2cnc3c(ccn3CCN3CCOCC3)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C61H52N8O5/c70-60(52-7-1-5-45(56(52)47-15-12-43-18-22-62-54(43)38-47)11-10-42-37-49-20-26-68(58(49)65-40-42)28-27-67-31-35-73-36-32-67)74-61(71)53-8-2-6-46(57(53)48-16-13-44-19-23-63-55(44)39-48)14-17-50-41-69(59-51(50)9-3-21-64-59)25-4-24-66-29-33-72-34-30-66/h1-3,5-9,12-13,15-16,18-23,26,37-41,62-63H,4,24-25,27-36H2
InChIKeyGZHYNVPYPZWGCK-UHFFFAOYSA-N
MW977.14 g/mol
LogP9.53
Rot. Bonds11

About [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate

[2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate (PubChem CID 135360428) has the molecular formula C61H52N8O5 and a molecular weight of 977.14 g/mol. Its IUPAC name is [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate.

Molecular Properties

Compound Name[2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate
PubChem CID135360428
Molecular FormulaC61H52N8O5
Molecular Weight977.14 g/mol
Exact Mass976.41
IUPAC Name[2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate
SMILESO=C(OC(=O)c1cccc(C#Cc2cn(CCCN3CCOCC3)c3ncccc23)c1-c1ccc2cc[nH]c2c1)c1cccc(C#Cc2cnc3c(ccn3CCN3CCOCC3)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C61H52N8O5/c70-60(52-7-1-5-45(56(52)47-15-12-43-18-22-62-54(43)38-47)11-10-42-37-49-20-26-68(58(49)65-40-42)28-27-67-31-35-73-36-32-67)74-61(71)53-8-2-6-46(57(53)48-16-13-44-19-23-63-55(44)39-48)14-17-50-41-69(59-51(50)9-3-21-64-59)25-4-24-66-29-33-72-34-30-66/h1-3,5-9,12-13,15-16,18-23,26,37-41,62-63H,4,24-25,27-36H2
InChIKeyGZHYNVPYPZWGCK-UHFFFAOYSA-N
XLogP9.53
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.14
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate?
The IUPAC name of [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate (CID 135360428) is [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate.
What is the SMILES notation for [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate?
The canonical SMILES for [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate is O=C(OC(=O)c1cccc(C#Cc2cn(CCCN3CCOCC3)c3ncccc23)c1-c1ccc2cc[nH]c2c1)c1cccc(C#Cc2cnc3c(ccn3CCN3CCOCC3)c2)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate?
The InChIKey is GZHYNVPYPZWGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52N8O5/c70-60(52-7-1-5-45(56(52)47-15-12-43-18-22-62-54(43)38-47)11-10-42-37-49-20-26-68(58(49)65-40-42)28-27-67-31-35-73-36-32-67)74-61(71)53-8-2-6-46(57(53)48-16-13-44-19-23-63-55(44)39-48)14-17-50-41-69(59-51(50)9-3-21-64-59)25-4-24-66-29-33-72-34-30-66/h1-3,5-9,12-13,15-16,18-23,26,37-41,62-63H,4,24-25,27-36H2.
What are the key properties of [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate?
[2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate has a molecular weight of 977.14 g/mol, XLogP of 9.53, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoyl] 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoate is sourced from PubChem (CID 135360428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).