4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide

C22H19ClN3O+ — CID 4049863

IUPAC4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide
SMILESO=C(NCCc1c(-[n+]2ccccc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O/c23-17-10-8-16(9-11-17)22(27)24-13-12-19-18-6-2-3-7-20(18)25-21(19)26-14-4-1-5-15-26/h1-11,14-15,25H,12-13H2/p+1
InChIKeyOQUIRLSXZLQOSD-UHFFFAOYSA-O
MW376.87 g/mol
LogP4.07
Rot. Bonds5

About 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide

4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide (PubChem CID 4049863) has the molecular formula C22H19ClN3O+ and a molecular weight of 376.87 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide
PubChem CID4049863
Molecular FormulaC22H19ClN3O+
Molecular Weight376.87 g/mol
Exact Mass376.12
IUPAC Name4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide
SMILESO=C(NCCc1c(-[n+]2ccccc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O/c23-17-10-8-16(9-11-17)22(27)24-13-12-19-18-6-2-3-7-20(18)25-21(19)26-14-4-1-5-15-26/h1-11,14-15,25H,12-13H2/p+1
InChIKeyOQUIRLSXZLQOSD-UHFFFAOYSA-O
XLogP4.07
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide (CID 4049863) is 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide is O=C(NCCc1c(-[n+]2ccccc2)[nH]c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide?
The InChIKey is OQUIRLSXZLQOSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18ClN3O/c23-17-10-8-16(9-11-17)22(27)24-13-12-19-18-6-2-3-7-20(18)25-21(19)26-14-4-1-5-15-26/h1-11,14-15,25H,12-13H2/p+1.
What are the key properties of 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide?
4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide has a molecular weight of 376.87 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-pyridin-1-ium-1-yl-1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 4049863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).