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

C31H34N4O3 — CID 146405473

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

propan-2-yl 2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146405473) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146405473
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(CCN(C)C)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C
• InChI: InChI=1S/C31H34N4O3/c1-7-27(36)33-26-17-23(11-8-20(26)4)28-25-16-24(31(37)38-19(2)3)18-32-30(25)34-29(28)22-12-9-21(10-13-22)14-15-35(5)6/h7-13,16-19H,1,14-15H2,2-6H3,(H,32,34)(H,33,36)
• InChIKey: MHDLVSGNDCBJLG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146405473) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3ccc(CCN(C)C)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.

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

The InChIKey is MHDLVSGNDCBJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-7-27(36)33-26-17-23(11-8-20(26)4)28-25-16-24(31(37)38-19(2)3)18-32-30(25)34-29(28)22-12-9-21(10-13-22)14-15-35(5)6/h7-13,16-19H,1,14-15H2,2-6H3,(H,32,34)(H,33,36).

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

propan-2-yl 2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146405473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).