1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol

C18H26N2O2 — CID 137335134

IUPAC1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol
SMILESCc1ccc2[nH]c(CN3CCC(C(O)CO)CC3)c(C)c2c1
InChIInChI=1S/C18H26N2O2/c1-12-3-4-16-15(9-12)13(2)17(19-16)10-20-7-5-14(6-8-20)18(22)11-21/h3-4,9,14,18-19,21-22H,5-8,10-11H2,1-2H3
InChIKeyRONRXONBPAFORV-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.35
Rot. Bonds4

About 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol

1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol (PubChem CID 137335134) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol
PubChem CID137335134
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol
SMILESCc1ccc2[nH]c(CN3CCC(C(O)CO)CC3)c(C)c2c1
InChIInChI=1S/C18H26N2O2/c1-12-3-4-16-15(9-12)13(2)17(19-16)10-20-7-5-14(6-8-20)18(22)11-21/h3-4,9,14,18-19,21-22H,5-8,10-11H2,1-2H3
InChIKeyRONRXONBPAFORV-UHFFFAOYSA-N
XLogP2.35
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol (CID 137335134) is 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol is Cc1ccc2[nH]c(CN3CCC(C(O)CO)CC3)c(C)c2c1.
What is the InChIKey of 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol?
The InChIKey is RONRXONBPAFORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12-3-4-16-15(9-12)13(2)17(19-16)10-20-7-5-14(6-8-20)18(22)11-21/h3-4,9,14,18-19,21-22H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol?
1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol has a molecular weight of 302.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 137335134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).