propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C58H63N9O8 — CID 156833803

About propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156833803) has the molecular formula C58H63N9O8 and a molecular weight of 1014.20 g/mol. Its IUPAC name is propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 156833803
• Molecular Formula: C58H63N9O8
• Molecular Weight: 1014.20 g/mol
• Exact Mass: 1013.48
• IUPAC Name: propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)CCc1cc(-c2c(-c3cnn(C(C)(C)CO)c3)n(-c3ccc(-c4c(-c5cnn(CCCO)c5)[nH]c5ncc(C(=O)OC(C)C)c(C)c45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
• InChI: InChI=1S/C58H63N9O8/c1-12-42(70)19-17-37-23-38(16-15-34(37)7)51-49-36(9)44(57(73)75-33(5)6)28-60-55(49)67(53(51)41-26-62-66(30-41)58(10,11)31-69)46-20-18-39(24-45(46)63-47(71)13-2)50-48-35(8)43(56(72)74-32(3)4)27-59-54(48)64-52(50)40-25-61-65(29-40)21-14-22-68/h12-13,15-16,18,20,23-30,32-33,68-69H,1-2,14,17,19,21-22,31H2,3-11H3,(H,59,64)(H,63,71)
• InChIKey: KVWSYMONEQHRGP-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 221.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.20
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156833803) is propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)CCc1cc(-c2c(-c3cnn(C(C)(C)CO)c3)n(-c3ccc(-c4c(-c5cnn(CCCO)c5)[nH]c5ncc(C(=O)OC(C)C)c(C)c45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.

What is the InChIKey of propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is KVWSYMONEQHRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N9O8/c1-12-42(70)19-17-37-23-38(16-15-34(37)7)51-49-36(9)44(57(73)75-33(5)6)28-60-55(49)67(53(51)41-26-62-66(30-41)58(10,11)31-69)46-20-18-39(24-45(46)63-47(71)13-2)50-48-35(8)43(56(72)74-32(3)4)27-59-54(48)64-52(50)40-25-61-65(29-40)21-14-22-68/h12-13,15-16,18,20,23-30,32-33,68-69H,1-2,14,17,19,21-22,31H2,3-11H3,(H,59,64)(H,63,71).

What are the key properties of propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1014.20 g/mol, XLogP of 9.94, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156833803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).