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

C15H16Cl2N2O2 — CID 170666990

IUPAC1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C
InChIInChI=1S/C15H16Cl2N2O2/c1-8-13-9-3-4-10(16)14(17)15(9)18-11(13)5-6-19(8)12(20)7-21-2/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyDWCKYKBOPOOIPJ-QMMMGPOBSA-N
MW327.21 g/mol
LogP3.57
Rot. Bonds2

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

1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 170666990) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
PubChem CID170666990
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C
InChIInChI=1S/C15H16Cl2N2O2/c1-8-13-9-3-4-10(16)14(17)15(9)18-11(13)5-6-19(8)12(20)7-21-2/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyDWCKYKBOPOOIPJ-QMMMGPOBSA-N
XLogP3.57
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.57
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

(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,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
CID 22397580
(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)-N-[2-(diethylamino)ethyl]-2-methoxypenta-2,4-dienamide
CID 44533114
(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)-N-[3-(4-benzylpiperazin-1-yl)propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
CID 44533380

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 170666990) is 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C.
What is the InChIKey of 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The InChIKey is DWCKYKBOPOOIPJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-8-13-9-3-4-10(16)14(17)15(9)18-11(13)5-6-19(8)12(20)7-21-2/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone has a molecular weight of 327.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 170666990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).