6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole

C21H32N3+ — CID 70187422

IUPAC6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole
SMILESCCN1CCC([N@+]2(C)CCCC2CC2=CC=C3C=CN=C3C2)CC1
InChIInChI=1S/C21H32N3/c1-3-23-12-9-19(10-13-23)24(2)14-4-5-20(24)15-17-6-7-18-8-11-22-21(18)16-17/h6-8,11,19-20H,3-5,9-10,12-16H2,1-2H3/q+1/t20?,24-/m0/s1
InChIKeyWJEVUDWJDBMJJS-JWIMYKKASA-N
MW326.51 g/mol
LogP3.69
Rot. Bonds4

About 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole

6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole (PubChem CID 70187422) has the molecular formula C21H32N3+ and a molecular weight of 326.51 g/mol. Its IUPAC name is 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole.

Molecular Properties

Compound Name6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole
PubChem CID70187422
Molecular FormulaC21H32N3+
Molecular Weight326.51 g/mol
Exact Mass326.26
IUPAC Name6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole
SMILESCCN1CCC([N@+]2(C)CCCC2CC2=CC=C3C=CN=C3C2)CC1
InChIInChI=1S/C21H32N3/c1-3-23-12-9-19(10-13-23)24(2)14-4-5-20(24)15-17-6-7-18-8-11-22-21(18)16-17/h6-8,11,19-20H,3-5,9-10,12-16H2,1-2H3/q+1/t20?,24-/m0/s1
InChIKeyWJEVUDWJDBMJJS-JWIMYKKASA-N
XLogP3.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole?
The IUPAC name of 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole (CID 70187422) is 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole.
What is the SMILES notation for 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole?
The canonical SMILES for 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole is CCN1CCC([N@+]2(C)CCCC2CC2=CC=C3C=CN=C3C2)CC1.
What is the InChIKey of 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole?
The InChIKey is WJEVUDWJDBMJJS-JWIMYKKASA-N. The full InChI is InChI=1S/C21H32N3/c1-3-23-12-9-19(10-13-23)24(2)14-4-5-20(24)15-17-6-7-18-8-11-22-21(18)16-17/h6-8,11,19-20H,3-5,9-10,12-16H2,1-2H3/q+1/t20?,24-/m0/s1.
What are the key properties of 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole?
6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole has a molecular weight of 326.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(1-ethylpiperidin-4-yl)-1-methylpyrrolidin-1-ium-2-yl]methyl]-7H-indole is sourced from PubChem (CID 70187422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).