1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone

C15H13Cl2F3N2O2 — CID 171034425

IUPAC1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2c([nH]c3c(Cl)c(Cl)ccc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O2/c1-24-6-12(23)22-5-8-7-2-3-9(16)13(17)14(7)21-10(8)4-11(22)15(18,19)20/h2-3,11,21H,4-6H2,1H3/t11-/m0/s1
InChIKeyQVHXNMQVFSXBMI-NSHDSACASA-N
MW381.18 g/mol
LogP3.94
Rot. Bonds2

About 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone

1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 171034425) has the molecular formula C15H13Cl2F3N2O2 and a molecular weight of 381.18 g/mol. Its IUPAC name is 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
PubChem CID171034425
Molecular FormulaC15H13Cl2F3N2O2
Molecular Weight381.18 g/mol
Exact Mass380.03
IUPAC Name1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2c([nH]c3c(Cl)c(Cl)ccc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13Cl2F3N2O2/c1-24-6-12(23)22-5-8-7-2-3-9(16)13(17)14(7)21-10(8)4-11(22)15(18,19)20/h2-3,11,21H,4-6H2,1H3/t11-/m0/s1
InChIKeyQVHXNMQVFSXBMI-NSHDSACASA-N
XLogP3.94
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.94
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

(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethyl piperidin-4-yl)-2,4-pentadienamide
CID 9890618
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(diethylamino)propyl]-2-methoxypenta-2,4-dienamide
CID 9979752
(2E,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 11510991
(2Z,4Z)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)penta-2,4-dienamide
CID 44346597
1-{6,8-dichloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methoxyethan-1-one
CID 51092096
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)penta-2,4-dienamide
CID 9803809
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide
CID 10388191
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533166
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]penta-2,4-dienamide
CID 44533167
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-phenylpiperidin-1-yl)propyl]penta-2,4-dienamide
CID 44533394
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide
CID 44533509

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 171034425) is 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1Cc2c([nH]c3c(Cl)c(Cl)ccc23)C[C@H]1C(F)(F)F.
What is the InChIKey of 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The InChIKey is QVHXNMQVFSXBMI-NSHDSACASA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O2/c1-24-6-12(23)22-5-8-7-2-3-9(16)13(17)14(7)21-10(8)4-11(22)15(18,19)20/h2-3,11,21H,4-6H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone has a molecular weight of 381.18 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 171034425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).