3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole

C22H27N2O+ — CID 6922720

IUPAC3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole
SMILESCOc1ccc([C@@H](c2c(C)[nH]c3ccccc23)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H26N2O/c1-16-21(19-8-4-5-9-20(19)23-16)22(24-14-6-3-7-15-24)17-10-12-18(25-2)13-11-17/h4-5,8-13,22-23H,3,6-7,14-15H2,1-2H3/p+1/t22-/m0/s1
InChIKeyVLCZJVCINUKQMY-QFIPXVFZSA-O
MW335.47 g/mol
LogP3.64
Rot. Bonds4

About 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole

3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole (PubChem CID 6922720) has the molecular formula C22H27N2O+ and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole
PubChem CID6922720
Molecular FormulaC22H27N2O+
Molecular Weight335.47 g/mol
Exact Mass335.21
IUPAC Name3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole
SMILESCOc1ccc([C@@H](c2c(C)[nH]c3ccccc23)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H26N2O/c1-16-21(19-8-4-5-9-20(19)23-16)22(24-14-6-3-7-15-24)17-10-12-18(25-2)13-11-17/h4-5,8-13,22-23H,3,6-7,14-15H2,1-2H3/p+1/t22-/m0/s1
InChIKeyVLCZJVCINUKQMY-QFIPXVFZSA-O
XLogP3.64
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole (CID 6922720) is 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole is COc1ccc([C@@H](c2c(C)[nH]c3ccccc23)[NH+]2CCCCC2)cc1.
What is the InChIKey of 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole?
The InChIKey is VLCZJVCINUKQMY-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H26N2O/c1-16-21(19-8-4-5-9-20(19)23-16)22(24-14-6-3-7-15-24)17-10-12-18(25-2)13-11-17/h4-5,8-13,22-23H,3,6-7,14-15H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole?
3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole has a molecular weight of 335.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole is sourced from PubChem (CID 6922720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).