propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C59H58N10O6 — CID 156833783

About propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156833783) has the molecular formula C59H58N10O6 and a molecular weight of 1003.18 g/mol. Its IUPAC name is propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 156833783
• Molecular Formula: C59H58N10O6
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1002.45
• IUPAC Name: propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cnn(CC)c3)n(Cc3ccc(-c4c(-c5cnn(Cc6ccccc6)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/C59H58N10O6/c1-11-48(70)64-46-23-40(20-19-35(46)8)53-51-37(10)45(59(73)75-34(6)7)28-61-57(51)69(55(53)43-26-62-67(13-3)31-43)32-41-22-21-39(24-47(41)65-49(71)12-2)52-50-36(9)44(58(72)74-33(4)5)27-60-56(50)66-54(52)42-25-63-68(30-42)29-38-17-15-14-16-18-38/h11-12,14-28,30-31,33-34H,1-2,13,29,32H2,3-10H3,(H,60,66)(H,64,70)(H,65,71)
• InChIKey: AGUIGVDOTJSRJD-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 192.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156833783) is propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3cnn(CC)c3)n(Cc3ccc(-c4c(-c5cnn(Cc6ccccc6)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 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is AGUIGVDOTJSRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N10O6/c1-11-48(70)64-46-23-40(20-19-35(46)8)53-51-37(10)45(59(73)75-34(6)7)28-61-57(51)69(55(53)43-26-62-67(13-3)31-43)32-41-22-21-39(24-47(41)65-49(71)12-2)52-50-36(9)44(58(72)74-33(4)5)27-60-56(50)66-54(52)42-25-63-68(30-42)29-38-17-15-14-16-18-38/h11-12,14-28,30-31,33-34H,1-2,13,29,32H2,3-10H3,(H,60,66)(H,64,70)(H,65,71).

What are the key properties of propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1003.18 g/mol, XLogP of 11.39, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[[4-[2-(1-benzylpyrazol-4-yl)-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-(1-ethylpyrazol-4-yl)-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156833783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).