3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride

C19H20Cl2N2 — CID 29440

IUPAC3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride
SMILESClc1ccc2[nH]cc(C3CCC[NH+]3Cc3ccccc3)c2c1.[Cl-]
InChIInChI=1S/C19H19ClN2.ClH/c20-15-8-9-18-16(11-15)17(12-21-18)19-7-4-10-22(19)13-14-5-2-1-3-6-14;/h1-3,5-6,8-9,11-12,19,21H,4,7,10,13H2;1H
InChIKeyWHGGYVWXXOHAQJ-UHFFFAOYSA-N
MW347.29 g/mol
LogP0.75
Rot. Bonds3

About 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride

3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride (PubChem CID 29440) has the molecular formula C19H20Cl2N2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride.

Molecular Properties

Compound Name3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride
PubChem CID29440
Molecular FormulaC19H20Cl2N2
Molecular Weight347.29 g/mol
Exact Mass346.10
IUPAC Name3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride
SMILESClc1ccc2[nH]cc(C3CCC[NH+]3Cc3ccccc3)c2c1.[Cl-]
InChIInChI=1S/C19H19ClN2.ClH/c20-15-8-9-18-16(11-15)17(12-21-18)19-7-4-10-22(19)13-14-5-2-1-3-6-14;/h1-3,5-6,8-9,11-12,19,21H,4,7,10,13H2;1H
InChIKeyWHGGYVWXXOHAQJ-UHFFFAOYSA-N
XLogP0.75
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride?
The IUPAC name of 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride (CID 29440) is 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride.
What is the SMILES notation for 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride?
The canonical SMILES for 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride is Clc1ccc2[nH]cc(C3CCC[NH+]3Cc3ccccc3)c2c1.[Cl-].
What is the InChIKey of 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride?
The InChIKey is WHGGYVWXXOHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2.ClH/c20-15-8-9-18-16(11-15)17(12-21-18)19-7-4-10-22(19)13-14-5-2-1-3-6-14;/h1-3,5-6,8-9,11-12,19,21H,4,7,10,13H2;1H.
What are the key properties of 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride?
3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride has a molecular weight of 347.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole chloride is sourced from PubChem (CID 29440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).