2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole

C23H29N2+ — CID 7165575

IUPAC2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
SMILESCc1ccc([C@H](c2c(C)[nH]c3ccccc23)[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C23H28N2/c1-16-8-10-19(11-9-16)23(25-14-12-17(2)13-15-25)22-18(3)24-21-7-5-4-6-20(21)22/h4-11,17,23-24H,12-15H2,1-3H3/p+1/t23-/m1/s1
InChIKeyFWHWPZDAJBKAOF-HSZRJFAPSA-O
MW333.50 g/mol
LogP4.19
Rot. Bonds3

About 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole

2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole (PubChem CID 7165575) has the molecular formula C23H29N2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
PubChem CID7165575
Molecular FormulaC23H29N2+
Molecular Weight333.50 g/mol
Exact Mass333.23
IUPAC Name2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
SMILESCc1ccc([C@H](c2c(C)[nH]c3ccccc23)[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C23H28N2/c1-16-8-10-19(11-9-16)23(25-14-12-17(2)13-15-25)22-18(3)24-21-7-5-4-6-20(21)22/h4-11,17,23-24H,12-15H2,1-3H3/p+1/t23-/m1/s1
InChIKeyFWHWPZDAJBKAOF-HSZRJFAPSA-O
XLogP4.19
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole (CID 7165575) is 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole is Cc1ccc([C@H](c2c(C)[nH]c3ccccc23)[NH+]2CCC(C)CC2)cc1.
What is the InChIKey of 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole?
The InChIKey is FWHWPZDAJBKAOF-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H28N2/c1-16-8-10-19(11-9-16)23(25-14-12-17(2)13-15-25)22-18(3)24-21-7-5-4-6-20(21)22/h4-11,17,23-24H,12-15H2,1-3H3/p+1/t23-/m1/s1.
What are the key properties of 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole?
2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole has a molecular weight of 333.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole is sourced from PubChem (CID 7165575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).