N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide

C22H23F2N3O — CID 97024925

IUPACN-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide
SMILESC[C@H]1c2[nH]c3ccccc3c2CCN1CC(=O)NCCc1c(F)cccc1F
InChIInChI=1S/C22H23F2N3O/c1-14-22-16(15-5-2-3-8-20(15)26-22)10-12-27(14)13-21(28)25-11-9-17-18(23)6-4-7-19(17)24/h2-8,14,26H,9-13H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyHCCPEJMFBJOZQR-AWEZNQCLSA-N
MW383.44 g/mol
LogP3.72
Rot. Bonds5

About N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide

N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide (PubChem CID 97024925) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide
PubChem CID97024925
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC NameN-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide
SMILESC[C@H]1c2[nH]c3ccccc3c2CCN1CC(=O)NCCc1c(F)cccc1F
InChIInChI=1S/C22H23F2N3O/c1-14-22-16(15-5-2-3-8-20(15)26-22)10-12-27(14)13-21(28)25-11-9-17-18(23)6-4-7-19(17)24/h2-8,14,26H,9-13H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyHCCPEJMFBJOZQR-AWEZNQCLSA-N
XLogP3.72
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.72
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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Related Compounds

2-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-propylacetamide
CID 29020571
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 47287679
1-[2-[2-(2,6-difluorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 60504716
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
N-[2-(2,6-difluorophenyl)ethyl]-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120757114
(1R)-1-methyl-N-(2-morpholin-4-ylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94678301
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920740
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45175209

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide (CID 97024925) is N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide is C[C@H]1c2[nH]c3ccccc3c2CCN1CC(=O)NCCc1c(F)cccc1F.
What is the InChIKey of N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide?
The InChIKey is HCCPEJMFBJOZQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-14-22-16(15-5-2-3-8-20(15)26-22)10-12-27(14)13-21(28)25-11-9-17-18(23)6-4-7-19(17)24/h2-8,14,26H,9-13H2,1H3,(H,25,28)/t14-/m0/s1.
What are the key properties of N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide?
N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide has a molecular weight of 383.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)ethyl]-2-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetamide is sourced from PubChem (CID 97024925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).