2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide

C20H20ClN3O2 — CID 70780279

IUPAC2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(CN2CCc3[nH]c4ccc(Cl)cc4c3C2)c1
InChIInChI=1S/C20H20ClN3O2/c21-14-4-5-18-16(9-14)17-11-24(7-6-19(17)23-18)10-13-2-1-3-15(8-13)26-12-20(22)25/h1-5,8-9,23H,6-7,10-12H2,(H2,22,25)
InChIKeyWSCCTYTYHYLUAZ-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.24
Rot. Bonds5

About 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide

2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide (PubChem CID 70780279) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide
PubChem CID70780279
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(CN2CCc3[nH]c4ccc(Cl)cc4c3C2)c1
InChIInChI=1S/C20H20ClN3O2/c21-14-4-5-18-16(9-14)17-11-24(7-6-19(17)23-18)10-13-2-1-3-15(8-13)26-12-20(22)25/h1-5,8-9,23H,6-7,10-12H2,(H2,22,25)
InChIKeyWSCCTYTYHYLUAZ-UHFFFAOYSA-N
XLogP3.24
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide (CID 70780279) is 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide is NC(=O)COc1cccc(CN2CCc3[nH]c4ccc(Cl)cc4c3C2)c1.
What is the InChIKey of 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide?
The InChIKey is WSCCTYTYHYLUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-14-4-5-18-16(9-14)17-11-24(7-6-19(17)23-18)10-13-2-1-3-15(8-13)26-12-20(22)25/h1-5,8-9,23H,6-7,10-12H2,(H2,22,25).
What are the key properties of 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide?
2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide has a molecular weight of 369.85 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 70780279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).