methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate

C30H41N3O3 — CID 118218990

IUPACmethyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CCN3C[C@@H](C)N(CC(C)(C)O)[C@@H](C)C3)c3ccccc23)cc1
InChIInChI=1S/C30H41N3O3/c1-21-18-31(19-22(2)33(21)20-30(4,5)35)15-16-32-23(3)27(26-9-7-8-10-28(26)32)17-24-11-13-25(14-12-24)29(34)36-6/h7-14,21-22,35H,15-20H2,1-6H3/t21-,22+
InChIKeyGGKUBKVYNWDGSB-SZPZYZBQSA-N
MW491.68 g/mol
LogP4.49
Rot. Bonds8

About methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate

methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 118218990) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
PubChem CID118218990
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Namemethyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CCN3C[C@@H](C)N(CC(C)(C)O)[C@@H](C)C3)c3ccccc23)cc1
InChIInChI=1S/C30H41N3O3/c1-21-18-31(19-22(2)33(21)20-30(4,5)35)15-16-32-23(3)27(26-9-7-8-10-28(26)32)17-24-11-13-25(14-12-24)29(34)36-6/h7-14,21-22,35H,15-20H2,1-6H3/t21-,22+
InChIKeyGGKUBKVYNWDGSB-SZPZYZBQSA-N
XLogP4.49
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate (CID 118218990) is methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(C)n(CCN3C[C@@H](C)N(CC(C)(C)O)[C@@H](C)C3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?
The InChIKey is GGKUBKVYNWDGSB-SZPZYZBQSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-21-18-31(19-22(2)33(21)20-30(4,5)35)15-16-32-23(3)27(26-9-7-8-10-28(26)32)17-24-11-13-25(14-12-24)29(34)36-6/h7-14,21-22,35H,15-20H2,1-6H3/t21-,22+.
What are the key properties of methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 491.68 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118218990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).