methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C28H29N3O3 — CID 173050142

IUPACmethyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc([C@@H]2CCCN2CCc2c(-c3cc(C)on3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29N3O3/c1-19-18-25(30-34-19)28-23(22-6-3-4-7-24(22)29-28)15-17-31-16-5-8-26(31)21-12-9-20(10-13-21)11-14-27(32)33-2/h3-4,6-7,9-14,18,26,29H,5,8,15-17H2,1-2H3/t26-/m0/s1
InChIKeyUVAMKOXORRFZTE-SANMLTNESA-N
MW455.56 g/mol
LogP5.70
Rot. Bonds7

About methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 173050142) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID173050142
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namemethyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc([C@@H]2CCCN2CCc2c(-c3cc(C)on3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29N3O3/c1-19-18-25(30-34-19)28-23(22-6-3-4-7-24(22)29-28)15-17-31-16-5-8-26(31)21-12-9-20(10-13-21)11-14-27(32)33-2/h3-4,6-7,9-14,18,26,29H,5,8,15-17H2,1-2H3/t26-/m0/s1
InChIKeyUVAMKOXORRFZTE-SANMLTNESA-N
XLogP5.70
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 173050142) is methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc([C@@H]2CCCN2CCc2c(-c3cc(C)on3)[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is UVAMKOXORRFZTE-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-18-25(30-34-19)28-23(22-6-3-4-7-24(22)29-28)15-17-31-16-5-8-26(31)21-12-9-20(10-13-21)11-14-27(32)33-2/h3-4,6-7,9-14,18,26,29H,5,8,15-17H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 455.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2S)-1-[2-[2-(5-methyl-1,2-oxazol-3-yl)-1H-indol-3-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 173050142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).