N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide

C20H19ClFN3O — CID 21129397

IUPACN-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
SMILESO=C(Cn1c2c(c3ccccc31)CCNCC2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O/c21-16-11-13(5-6-17(16)22)24-20(26)12-25-18-4-2-1-3-14(18)15-7-9-23-10-8-19(15)25/h1-6,11,23H,7-10,12H2,(H,24,26)
InChIKeyARXCIFCFFCITPS-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.76
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide (PubChem CID 21129397) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
PubChem CID21129397
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
SMILESO=C(Cn1c2c(c3ccccc31)CCNCC2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O/c21-16-11-13(5-6-17(16)22)24-20(26)12-25-18-4-2-1-3-14(18)15-7-9-23-10-8-19(15)25/h1-6,11,23H,7-10,12H2,(H,24,26)
InChIKeyARXCIFCFFCITPS-UHFFFAOYSA-N
XLogP3.76
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.76
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 N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide (CID 21129397) is N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide is O=C(Cn1c2c(c3ccccc31)CCNCC2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
The InChIKey is ARXCIFCFFCITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c21-16-11-13(5-6-17(16)22)24-20(26)12-25-18-4-2-1-3-14(18)15-7-9-23-10-8-19(15)25/h1-6,11,23H,7-10,12H2,(H,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide has a molecular weight of 371.84 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide is sourced from PubChem (CID 21129397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).