2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C23H25ClFN3O — CID 165078795

IUPAC2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCCNC(C)C1Cc2c([nH]c3ccccc23)[C@H](c2ccc(F)cc2)N1C(=O)CCl
InChIInChI=1S/C23H25ClFN3O/c1-3-26-14(2)20-12-18-17-6-4-5-7-19(17)27-22(18)23(28(20)21(29)13-24)15-8-10-16(25)11-9-15/h4-11,14,20,23,26-27H,3,12-13H2,1-2H3/t14?,20?,23-/m0/s1
InChIKeyUTQVHUSFWUWUAW-JLWCKEOGSA-N
MW413.92 g/mol
LogP4.39
Rot. Bonds5

About 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 165078795) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID165078795
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCCNC(C)C1Cc2c([nH]c3ccccc23)[C@H](c2ccc(F)cc2)N1C(=O)CCl
InChIInChI=1S/C23H25ClFN3O/c1-3-26-14(2)20-12-18-17-6-4-5-7-19(17)27-22(18)23(28(20)21(29)13-24)15-8-10-16(25)11-9-15/h4-11,14,20,23,26-27H,3,12-13H2,1-2H3/t14?,20?,23-/m0/s1
InChIKeyUTQVHUSFWUWUAW-JLWCKEOGSA-N
XLogP4.39
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446951
[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite
CID 139446910
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
[[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite
CID 139446744
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3,4-diacetyloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 59087893
methyl (1R,3S)-2-(2-chloroacetyl)-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42108598
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(4-fluoro-2-methylidenebutoxy)carbonylphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446737
methyl 2-(2-chloroacetyl)-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71951066

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 165078795) is 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is CCNC(C)C1Cc2c([nH]c3ccccc23)[C@H](c2ccc(F)cc2)N1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is UTQVHUSFWUWUAW-JLWCKEOGSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-3-26-14(2)20-12-18-17-6-4-5-7-19(17)27-22(18)23(28(20)21(29)13-24)15-8-10-16(25)11-9-15/h4-11,14,20,23,26-27H,3,12-13H2,1-2H3/t14?,20?,23-/m0/s1.
What are the key properties of 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 413.92 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 165078795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).