methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

C30H38N2O4 — CID 118212073

IUPACmethyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(O)CCOCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C30H38N2O4/c1-22-27(19-23-7-9-25(10-8-23)29(33)35-2)26-5-3-4-6-28(26)32(22)20-24-11-15-31(16-12-24)21-30(34)13-17-36-18-14-30/h3-10,24,34H,11-21H2,1-2H3
InChIKeyKGVMOXUCBZNEMB-UHFFFAOYSA-N
MW490.64 g/mol
LogP4.58
Rot. Bonds7

About methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 118212073) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
PubChem CID118212073
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Namemethyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(O)CCOCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C30H38N2O4/c1-22-27(19-23-7-9-25(10-8-23)29(33)35-2)26-5-3-4-6-28(26)32(22)20-24-11-15-31(16-12-24)21-30(34)13-17-36-18-14-30/h3-10,24,34H,11-21H2,1-2H3
InChIKeyKGVMOXUCBZNEMB-UHFFFAOYSA-N
XLogP4.58
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.58
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-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (CID 118212073) is methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(O)CCOCC4)CC3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The InChIKey is KGVMOXUCBZNEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-22-27(19-23-7-9-25(10-8-23)29(33)35-2)26-5-3-4-6-28(26)32(22)20-24-11-15-31(16-12-24)21-30(34)13-17-36-18-14-30/h3-10,24,34H,11-21H2,1-2H3.
What are the key properties of methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 490.64 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118212073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).