1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone

C14H14Cl2N2O2 — CID 139388498

IUPAC1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)CN(C(=O)CO)CC2
InChIInChI=1S/C14H14Cl2N2O2/c1-17-11-4-5-18(12(20)7-19)6-9(11)8-2-3-10(15)13(16)14(8)17/h2-3,19H,4-7H2,1H3
InChIKeySSKNIZHCAIKOGR-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.36
Rot. Bonds1

About 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone

1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone (PubChem CID 139388498) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
PubChem CID139388498
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone
SMILESCn1c2c(c3ccc(Cl)c(Cl)c31)CN(C(=O)CO)CC2
InChIInChI=1S/C14H14Cl2N2O2/c1-17-11-4-5-18(12(20)7-19)6-9(11)8-2-3-10(15)13(16)14(8)17/h2-3,19H,4-7H2,1H3
InChIKeySSKNIZHCAIKOGR-UHFFFAOYSA-N
XLogP2.36
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone with MolForge

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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-(7-chloro-6-fluoro-5-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indol-2-yl)-2-hydroxyethan-1-one
CID 137943015
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-(7-chloro-2,3-dimethyl-1H-indol-1-yl)-3-(4-(2-hydroxyethyl)piperazin-1-yl)propan-2-ol hydrochloride
CID 45283708
1-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034425
1-[(3R)-6,7-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
US20230391786, Example 133
CID 170795233
cGAS-IN-2
CID 171034419
1-[(1S,3S)-6,7-dichloro-1,3-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034422
1-[(3R)-6,7-dichloro-3-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034424

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
The IUPAC name of 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone (CID 139388498) is 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone is Cn1c2c(c3ccc(Cl)c(Cl)c31)CN(C(=O)CO)CC2.
What is the InChIKey of 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
The InChIKey is SSKNIZHCAIKOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-17-11-4-5-18(12(20)7-19)6-9(11)8-2-3-10(15)13(16)14(8)17/h2-3,19H,4-7H2,1H3.
What are the key properties of 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone?
1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone has a molecular weight of 313.18 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-hydroxyethanone is sourced from PubChem (CID 139388498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).