1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C16H15Cl2N5O2 — CID 139387872

IUPAC1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIInChI=1S/C16H15Cl2N5O2/c1-22-19-5-12(21-22)8-4-10(17)15(18)16-14(8)9-6-23(13(25)7-24)3-2-11(9)20-16/h4-5,20,24H,2-3,6-7H2,1H3
InChIKeyPWQLYVZWQLKOCZ-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.15
Rot. Bonds2

About 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 139387872) has the molecular formula C16H15Cl2N5O2 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID139387872
Molecular FormulaC16H15Cl2N5O2
Molecular Weight380.24 g/mol
Exact Mass379.06
IUPAC Name1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESCn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIInChI=1S/C16H15Cl2N5O2/c1-22-19-5-12(21-22)8-4-10(17)15(18)16-14(8)9-6-23(13(25)7-24)3-2-11(9)20-16/h4-5,20,24H,2-3,6-7H2,1H3
InChIKeyPWQLYVZWQLKOCZ-UHFFFAOYSA-N
XLogP2.15
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 272
CID 170426886
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-dichloro-9b-(1H-indol-3-yl)-3,4,4a,5-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 166631087
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
1,1,1,3,3,3-Hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 166636639
1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387870
US11247989, Example 62
CID 132186420

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 139387872) is 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1.
What is the InChIKey of 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is PWQLYVZWQLKOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O2/c1-22-19-5-12(21-22)8-4-10(17)15(18)16-14(8)9-6-23(13(25)7-24)3-2-11(9)20-16/h4-5,20,24H,2-3,6-7H2,1H3.
What are the key properties of 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 380.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 139387872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).