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

C18H18Cl2N4O — CID 146086281

IUPAC(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C18H18Cl2N4O/c1-9-16(10(2)23(3)22-9)18(25)24-5-4-15-13(8-24)12-6-11(19)7-14(20)17(12)21-15/h6-7,21H,4-5,8H2,1-3H3
InChIKeyIZNMSQDEENAFCZ-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.02
Rot. Bonds1

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

(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 146086281) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID146086281
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C18H18Cl2N4O/c1-9-16(10(2)23(3)22-9)18(25)24-5-4-15-13(8-24)12-6-11(19)7-14(20)17(12)21-15/h6-7,21H,4-5,8H2,1-3H3
InChIKeyIZNMSQDEENAFCZ-UHFFFAOYSA-N
XLogP4.02
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 146086281) is (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is IZNMSQDEENAFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c1-9-16(10(2)23(3)22-9)18(25)24-5-4-15-13(8-24)12-6-11(19)7-14(20)17(12)21-15/h6-7,21H,4-5,8H2,1-3H3.
What are the key properties of (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone?
(6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 377.28 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 146086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).