benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C27H32N2O3 — CID 54564357

IUPACbenzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCC(C)(O)C=Cc1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C27H32N2O3/c1-3-27(2,31)14-13-20-11-12-25-24(16-20)22(18-28-25)17-23-10-7-15-29(23)26(30)32-19-21-8-5-4-6-9-21/h4-6,8-9,11-14,16,18,23,28,31H,3,7,10,15,17,19H2,1-2H3/t23-,27?/m1/s1
InChIKeyZSTWKQWBVNQMMJ-BRIWLPCBSA-N
MW432.56 g/mol
LogP5.69
Rot. Bonds7

About benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 54564357) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID54564357
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Namebenzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCC(C)(O)C=Cc1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C27H32N2O3/c1-3-27(2,31)14-13-20-11-12-25-24(16-20)22(18-28-25)17-23-10-7-15-29(23)26(30)32-19-21-8-5-4-6-9-21/h4-6,8-9,11-14,16,18,23,28,31H,3,7,10,15,17,19H2,1-2H3/t23-,27?/m1/s1
InChIKeyZSTWKQWBVNQMMJ-BRIWLPCBSA-N
XLogP5.69
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 22870274
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CID 157165509
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CID 58597841
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 54564357) is benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CCC(C)(O)C=Cc1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1.
What is the InChIKey of benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZSTWKQWBVNQMMJ-BRIWLPCBSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-3-27(2,31)14-13-20-11-12-25-24(16-20)22(18-28-25)17-23-10-7-15-29(23)26(30)32-19-21-8-5-4-6-9-21/h4-6,8-9,11-14,16,18,23,28,31H,3,7,10,15,17,19H2,1-2H3/t23-,27?/m1/s1.
What are the key properties of benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54564357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).