[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone

C22H21ClN2O — CID 46359958

IUPAC[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O/c23-16-10-8-14(9-11-16)21-20-18(17-6-1-2-7-19(17)24-20)12-13-25(21)22(26)15-4-3-5-15/h1-2,6-11,15,21,24H,3-5,12-13H2
InChIKeyPSPDDXKQDRCSPS-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.10
Rot. Bonds2

About [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone

[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone (PubChem CID 46359958) has the molecular formula C22H21ClN2O and a molecular weight of 364.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone
PubChem CID46359958
Molecular FormulaC22H21ClN2O
Molecular Weight364.88 g/mol
Exact Mass364.13
IUPAC Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O/c23-16-10-8-14(9-11-16)21-20-18(17-6-1-2-7-19(17)24-20)12-13-25(21)22(26)15-4-3-5-15/h1-2,6-11,15,21,24H,3-5,12-13H2
InChIKeyPSPDDXKQDRCSPS-UHFFFAOYSA-N
XLogP5.10
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 16722608
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,4-dichlorophenyl)methanone
CID 7037538
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone
CID 1253612
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745415
N-cyclohexyl-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20876900
(2-chlorophenyl)-[1-[4-[hydroxy(oxido)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 163127035
[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 59597152

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone?
The IUPAC name of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone (CID 46359958) is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone.
What is the SMILES notation for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone?
The canonical SMILES for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone?
The InChIKey is PSPDDXKQDRCSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O/c23-16-10-8-14(9-11-16)21-20-18(17-6-1-2-7-19(17)24-20)12-13-25(21)22(26)15-4-3-5-15/h1-2,6-11,15,21,24H,3-5,12-13H2.
What are the key properties of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone?
[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone has a molecular weight of 364.88 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 46359958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).