N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide

C21H19ClFN3O2 — CID 56852512

IUPACN-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2c([nH]c3ccccc23)C1c1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3O2/c1-12(27)24-11-18(28)26-10-9-14-13-5-2-3-8-17(13)25-20(14)21(26)19-15(22)6-4-7-16(19)23/h2-8,21,25H,9-11H2,1H3,(H,24,27)
InChIKeyMKNSQDQVJDLLEQ-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.57
Rot. Bonds3

About N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide

N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide (PubChem CID 56852512) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
PubChem CID56852512
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC NameN-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2c([nH]c3ccccc23)C1c1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3O2/c1-12(27)24-11-18(28)26-10-9-14-13-5-2-3-8-17(13)25-20(14)21(26)19-15(22)6-4-7-16(19)23/h2-8,21,25H,9-11H2,1H3,(H,24,27)
InChIKeyMKNSQDQVJDLLEQ-UHFFFAOYSA-N
XLogP3.57
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide (CID 56852512) is N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCc2c([nH]c3ccccc23)C1c1c(F)cccc1Cl.
What is the InChIKey of N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
The InChIKey is MKNSQDQVJDLLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12(27)24-11-18(28)26-10-9-14-13-5-2-3-8-17(13)25-20(14)21(26)19-15(22)6-4-7-16(19)23/h2-8,21,25H,9-11H2,1H3,(H,24,27).
What are the key properties of N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide?
N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide has a molecular weight of 399.85 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 56852512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).