3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C30H29N3O2 — CID 66802322

About 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802322) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802322
• Molecular Formula: C30H29N3O2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.23
• IUPAC Name: 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(N2CCCC2)c1
• InChI: InChI=1S/C30H29N3O2/c1-2-27(23-6-5-7-26(19-23)33-16-3-4-17-33)30(24-13-14-28-25(18-24)20-31-32-28)22-11-8-21(9-12-22)10-15-29(34)35/h5-15,18-20H,2-4,16-17H2,1H3,(H,31,32)(H,34,35)
• InChIKey: PKMKFUNDJYKXMF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802322) is 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(N2CCCC2)c1.

What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is PKMKFUNDJYKXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-2-27(23-6-5-7-26(19-23)33-16-3-4-17-33)30(24-13-14-28-25(18-24)20-31-32-28)22-11-8-21(9-12-22)10-15-29(34)35/h5-15,18-20H,2-4,16-17H2,1H3,(H,31,32)(H,34,35).

What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 463.58 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(1H-indazol-5-yl)-2-(3-pyrrolidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).