methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate

C25H28N2O2 — CID 66584527

About methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate

methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate (PubChem CID 66584527) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
• PubChem CID: 66584527
• Molecular Formula: C25H28N2O2
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.22
• IUPAC Name: methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc([C@@H](C)N2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C25H28N2O2/c1-18(20-12-9-19(10-13-20)11-14-25(28)29-2)27-15-5-6-22(27)16-21-17-26-24-8-4-3-7-23(21)24/h3-4,7-14,17-18,22,26H,5-6,15-16H2,1-2H3/t18-,22-/m1/s1
• InChIKey: GCVFSKFGPVHCJT-XMSQKQJNSA-N
• XLogP: 5.12
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

The IUPAC name of methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate (CID 66584527) is methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc([C@@H](C)N2CCC[C@@H]2Cc2c[nH]c3ccccc23)cc1.

What is the InChIKey of methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

The InChIKey is GCVFSKFGPVHCJT-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-18(20-12-9-19(10-13-20)11-14-25(28)29-2)27-15-5-6-22(27)16-21-17-26-24-8-4-3-7-23(21)24/h3-4,7-14,17-18,22,26H,5-6,15-16H2,1-2H3/t18-,22-/m1/s1.

What are the key properties of methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate?

methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate has a molecular weight of 388.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 66584527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).