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

C61H54N8O6 — CID 135360427

IUPAC2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2cn(CCCN3CCOCC3)c3ncccc23)c1-c1ccc2cc[nH]c2c1.O=C(O)c1cccc(C#Cc2cnc3c(ccn3CCN3CCOCC3)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H28N4O3.C30H26N4O3/c36-31(37)27-5-1-4-23(29(27)24-9-7-22-11-13-32-28(22)20-24)8-10-25-21-35(30-26(25)6-2-12-33-30)15-3-14-34-16-18-38-19-17-34;35-30(36)26-3-1-2-23(28(26)24-7-6-22-8-10-31-27(22)19-24)5-4-21-18-25-9-11-34(29(25)32-20-21)13-12-33-14-16-37-17-15-33/h1-2,4-7,9,11-13,20-21,32H,3,14-19H2,(H,36,37);1-3,6-11,18-20,31H,12-17H2,(H,35,36)
InChIKeyQDVIVYQGMNSDRP-UHFFFAOYSA-N
MW995.15 g/mol
LogP9.62
Rot. Bonds11

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

2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid (PubChem CID 135360427) has the molecular formula C61H54N8O6 and a molecular weight of 995.15 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid
PubChem CID135360427
Molecular FormulaC61H54N8O6
Molecular Weight995.15 g/mol
Exact Mass994.42
IUPAC Name2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2cn(CCCN3CCOCC3)c3ncccc23)c1-c1ccc2cc[nH]c2c1.O=C(O)c1cccc(C#Cc2cnc3c(ccn3CCN3CCOCC3)c2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H28N4O3.C30H26N4O3/c36-31(37)27-5-1-4-23(29(27)24-9-7-22-11-13-32-28(22)20-24)8-10-25-21-35(30-26(25)6-2-12-33-30)15-3-14-34-16-18-38-19-17-34;35-30(36)26-3-1-2-23(28(26)24-7-6-22-8-10-31-27(22)19-24)5-4-21-18-25-9-11-34(29(25)32-20-21)13-12-33-14-16-37-17-15-33/h1-2,4-7,9,11-13,20-21,32H,3,14-19H2,(H,36,37);1-3,6-11,18-20,31H,12-17H2,(H,35,36)
InChIKeyQDVIVYQGMNSDRP-UHFFFAOYSA-N
XLogP9.62
TPSA166.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.15
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid (CID 135360427) is 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid is O=C(O)c1cccc(C#Cc2cn(CCCN3CCOCC3)c3ncccc23)c1-c1ccc2cc[nH]c2c1.O=C(O)c1cccc(C#Cc2cnc3c(ccn3CCN3CCOCC3)c2)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid?
The InChIKey is QDVIVYQGMNSDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3.C30H26N4O3/c36-31(37)27-5-1-4-23(29(27)24-9-7-22-11-13-32-28(22)20-24)8-10-25-21-35(30-26(25)6-2-12-33-30)15-3-14-34-16-18-38-19-17-34;35-30(36)26-3-1-2-23(28(26)24-7-6-22-8-10-31-27(22)19-24)5-4-21-18-25-9-11-34(29(25)32-20-21)13-12-33-14-16-37-17-15-33/h1-2,4-7,9,11-13,20-21,32H,3,14-19H2,(H,36,37);1-3,6-11,18-20,31H,12-17H2,(H,35,36).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid has a molecular weight of 995.15 g/mol, XLogP of 9.62, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[2-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzoic acid;2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzoic acid is sourced from PubChem (CID 135360427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).