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

C31H35N5O3 — CID 146411838

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

ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146411838) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146411838
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)NC1=C(C)CCC(c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OCC)cc23)=C1
• InChI: InChI=1S/C31H35N5O3/c1-5-27(37)33-26-18-22(8-7-20(26)3)28-25-17-23(31(38)39-6-2)19-32-30(25)34-29(28)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h5,9-12,17-19H,1,6-8,13-16H2,2-4H3,(H,32,34)(H,33,37)
• InChIKey: ACIMMRUBWBCCNF-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146411838) is ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

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

The canonical SMILES for ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)NC1=C(C)CCC(c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OCC)cc23)=C1.

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

The InChIKey is ACIMMRUBWBCCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-5-27(37)33-26-18-22(8-7-20(26)3)28-25-17-23(31(38)39-6-2)19-32-30(25)34-29(28)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h5,9-12,17-19H,1,6-8,13-16H2,2-4H3,(H,32,34)(H,33,37).

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

ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)cyclohexa-1,3-dien-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146411838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).