3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

C20H18Cl2N2O2 — CID 55616282

IUPAC3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C20H18Cl2N2O2/c21-16-6-5-13(11-17(16)22)26-10-8-20(25)24-9-7-19-15(12-24)14-3-1-2-4-18(14)23-19/h1-6,11,23H,7-10,12H2
InChIKeyQYUDKALHHSBPRI-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.83
Rot. Bonds4

About 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (PubChem CID 55616282) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
PubChem CID55616282
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C20H18Cl2N2O2/c21-16-6-5-13(11-17(16)22)26-10-8-20(25)24-9-7-19-15(12-24)14-3-1-2-4-18(14)23-19/h1-6,11,23H,7-10,12H2
InChIKeyQYUDKALHHSBPRI-UHFFFAOYSA-N
XLogP4.83
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
3-(3-chloro-4-methylphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 24638024
2-(2-chloro-4-fluorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 17458931
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide
CID 29147256
2-piperidin-1-ium-1-yl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 6954140
2-hydroxyethyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 79346688
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
4-(1H-indol-3-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 17467441

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The IUPAC name of 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (CID 55616282) is 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is O=C(CCOc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The InChIKey is QYUDKALHHSBPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c21-16-6-5-13(11-17(16)22)26-10-8-20(25)24-9-7-19-15(12-24)14-3-1-2-4-18(14)23-19/h1-6,11,23H,7-10,12H2.
What are the key properties of 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one has a molecular weight of 389.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 55616282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).