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

C33H37N5O3 — CID 146405406

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

propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146405406) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146405406
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(CN4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C
• InChI: InChI=1S/C33H37N5O3/c1-6-29(39)35-28-18-25(10-7-22(28)4)30-27-17-26(33(40)41-21(2)3)19-34-32(27)36-31(30)24-11-8-23(9-12-24)20-38-15-13-37(5)14-16-38/h6-12,17-19,21H,1,13-16,20H2,2-5H3,(H,34,36)(H,35,39)
• InChIKey: AVRDIBRPEZUBEJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146405406) is propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3ccc(CN4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.

What is the InChIKey of propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is AVRDIBRPEZUBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-6-29(39)35-28-18-25(10-7-22(28)4)30-27-17-26(33(40)41-21(2)3)19-34-32(27)36-31(30)24-11-8-23(9-12-24)20-38-15-13-37(5)14-16-38/h6-12,17-19,21H,1,13-16,20H2,2-5H3,(H,34,36)(H,35,39).

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

propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146405406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).