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

C23H29ClN4O — CID 134330316

IUPAC2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4cc(Cl)ncc4OC)c(C)c3c2)CC1
InChIInChI=1S/C23H29ClN4O/c1-15-18-12-17(16-6-9-28(10-7-16)11-8-25-2)4-5-20(18)27-23(15)19-13-22(24)26-14-21(19)29-3/h4-5,12-14,16,25,27H,6-11H2,1-3H3
InChIKeyGRECWOXYXMTLAZ-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.60
Rot. Bonds6

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

2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (PubChem CID 134330316) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
PubChem CID134330316
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2ccc3[nH]c(-c4cc(Cl)ncc4OC)c(C)c3c2)CC1
InChIInChI=1S/C23H29ClN4O/c1-15-18-12-17(16-6-9-28(10-7-16)11-8-25-2)4-5-20(18)27-23(15)19-13-22(24)26-14-21(19)29-3/h4-5,12-14,16,25,27H,6-11H2,1-3H3
InChIKeyGRECWOXYXMTLAZ-UHFFFAOYSA-N
XLogP4.60
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine (CID 134330316) is 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is CNCCN1CCC(c2ccc3[nH]c(-c4cc(Cl)ncc4OC)c(C)c3c2)CC1.
What is the InChIKey of 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
The InChIKey is GRECWOXYXMTLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-15-18-12-17(16-6-9-28(10-7-16)11-8-25-2)4-5-20(18)27-23(15)19-13-22(24)26-14-21(19)29-3/h4-5,12-14,16,25,27H,6-11H2,1-3H3.
What are the key properties of 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine?
2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine has a molecular weight of 412.97 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloro-5-methoxy-4-pyridinyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine is sourced from PubChem (CID 134330316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).