6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole

C18H16Cl2N6O — CID 167136878

IUPAC6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole
SMILESClc1ccc2c(-c3cnn(C4CCCCO4)c3)c(-c3ncn[nH]3)[nH]c2c1Cl
InChIInChI=1S/C18H16Cl2N6O/c19-12-5-4-11-14(10-7-23-26(8-10)13-3-1-2-6-27-13)17(18-21-9-22-25-18)24-16(11)15(12)20/h4-5,7-9,13,24H,1-3,6H2,(H,21,22,25)
InChIKeyRNSKPYNMIXOYOF-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.82
Rot. Bonds3

About 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole

6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole (PubChem CID 167136878) has the molecular formula C18H16Cl2N6O and a molecular weight of 403.27 g/mol. Its IUPAC name is 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole.

Molecular Properties

Compound Name6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole
PubChem CID167136878
Molecular FormulaC18H16Cl2N6O
Molecular Weight403.27 g/mol
Exact Mass402.08
IUPAC Name6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole
SMILESClc1ccc2c(-c3cnn(C4CCCCO4)c3)c(-c3ncn[nH]3)[nH]c2c1Cl
InChIInChI=1S/C18H16Cl2N6O/c19-12-5-4-11-14(10-7-23-26(8-10)13-3-1-2-6-27-13)17(18-21-9-22-25-18)24-16(11)15(12)20/h4-5,7-9,13,24H,1-3,6H2,(H,21,22,25)
InChIKeyRNSKPYNMIXOYOF-UHFFFAOYSA-N
XLogP4.82
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole?
The IUPAC name of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole (CID 167136878) is 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole.
What is the SMILES notation for 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole?
The canonical SMILES for 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole is Clc1ccc2c(-c3cnn(C4CCCCO4)c3)c(-c3ncn[nH]3)[nH]c2c1Cl.
What is the InChIKey of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole?
The InChIKey is RNSKPYNMIXOYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O/c19-12-5-4-11-14(10-7-23-26(8-10)13-3-1-2-6-27-13)17(18-21-9-22-25-18)24-16(11)15(12)20/h4-5,7-9,13,24H,1-3,6H2,(H,21,22,25).
What are the key properties of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole?
6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole has a molecular weight of 403.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole is sourced from PubChem (CID 167136878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).