2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine

C22H27ClN4 — CID 134329901

IUPAC2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4ccnc(Cl)c4)c(C)c3c2)CC1
InChIInChI=1S/C22H27ClN4/c1-15-19-13-17(16-6-10-27(11-7-16)12-9-24-2)3-4-20(19)26-22(15)18-5-8-25-21(23)14-18/h3-5,8,13-14,16,24,26H,6-7,9-12H2,1-2H3
InChIKeyACUOKAQTGVLTRM-UHFFFAOYSA-N
MW382.94 g/mol
LogP4.59
Rot. Bonds5

About 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine

2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (PubChem CID 134329901) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
PubChem CID134329901
Molecular FormulaC22H27ClN4
Molecular Weight382.94 g/mol
Exact Mass382.19
IUPAC Name2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4ccnc(Cl)c4)c(C)c3c2)CC1
InChIInChI=1S/C22H27ClN4/c1-15-19-13-17(16-6-10-27(11-7-16)12-9-24-2)3-4-20(19)26-22(15)18-5-8-25-21(23)14-18/h3-5,8,13-14,16,24,26H,6-7,9-12H2,1-2H3
InChIKeyACUOKAQTGVLTRM-UHFFFAOYSA-N
XLogP4.59
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (CID 134329901) is 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is CNCCN1CCC(c2ccc3[nH]c(-c4ccnc(Cl)c4)c(C)c3c2)CC1.
What is the InChIKey of 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The InChIKey is ACUOKAQTGVLTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4/c1-15-19-13-17(16-6-10-27(11-7-16)12-9-24-2)3-4-20(19)26-22(15)18-5-8-25-21(23)14-18/h3-5,8,13-14,16,24,26H,6-7,9-12H2,1-2H3.
What are the key properties of 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine has a molecular weight of 382.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloro-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is sourced from PubChem (CID 134329901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).