ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C29H41N3O6 — CID 11049693

IUPACethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C)(O)C1C(=O)OCC
InChIInChI=1S/C29H41N3O6/c1-9-28(6,7)22-19(18-13-11-12-14-20(18)30-22)17-21(31-26(35)38-27(3,4)5)24(33)32-16-15-29(8,36)23(32)25(34)37-10-2/h9,11-14,21,23,30,36H,1,10,15-17H2,2-8H3,(H,31,35)
InChIKeyAHRDEZITGGVIGO-UHFFFAOYSA-N
MW527.66 g/mol
LogP3.98
Rot. Bonds8

About ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 11049693) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID11049693
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Nameethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C)(O)C1C(=O)OCC
InChIInChI=1S/C29H41N3O6/c1-9-28(6,7)22-19(18-13-11-12-14-20(18)30-22)17-21(31-26(35)38-27(3,4)5)24(33)32-16-15-29(8,36)23(32)25(34)37-10-2/h9,11-14,21,23,30,36H,1,10,15-17H2,2-8H3,(H,31,35)
InChIKeyAHRDEZITGGVIGO-UHFFFAOYSA-N
XLogP3.98
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 11049693) is ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is C=CC(C)(C)c1[nH]c2ccccc2c1CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C)(O)C1C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AHRDEZITGGVIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-9-28(6,7)22-19(18-13-11-12-14-20(18)30-22)17-21(31-26(35)38-27(3,4)5)24(33)32-16-15-29(8,36)23(32)25(34)37-10-2/h9,11-14,21,23,30,36H,1,10,15-17H2,2-8H3,(H,31,35).
What are the key properties of ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11049693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).