1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone

C14H14Cl2N2O2 — CID 51092096

IUPAC1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C14H14Cl2N2O2/c1-20-7-13(19)18-3-2-12-10(6-18)9-4-8(15)5-11(16)14(9)17-12/h4-5,17H,2-3,6-7H2,1H3
InChIKeyNBMQTQKDSJIHLY-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.01
Rot. Bonds2

About 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone

1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone (PubChem CID 51092096) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
PubChem CID51092096
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C14H14Cl2N2O2/c1-20-7-13(19)18-3-2-12-10(6-18)9-4-8(15)5-11(16)14(9)17-12/h4-5,17H,2-3,6-7H2,1H3
InChIKeyNBMQTQKDSJIHLY-UHFFFAOYSA-N
XLogP3.01
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.01
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
1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
CID 29133832
1-[(1R)-6-chloro-7-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034421
1-[(3S)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034427
1-[(3R)-7-chloro-6-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034429
4-(5-chloro-2-methyl-1H-indol-3-yl)-1-morpholinobutan-1-one
CID 44425884
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
CID 139388841
(r)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666968
1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034425
1-[(3R)-6-chloro-7-fluoro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034433
1-[(3R)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227271
1-[(3S)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 170666972

Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone?
The IUPAC name of 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone (CID 51092096) is 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone?
The canonical SMILES for 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone is COCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone?
The InChIKey is NBMQTQKDSJIHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-20-7-13(19)18-3-2-12-10(6-18)9-4-8(15)5-11(16)14(9)17-12/h4-5,17H,2-3,6-7H2,1H3.
What are the key properties of 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone?
1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone has a molecular weight of 313.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone is sourced from PubChem (CID 51092096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).