6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole

C17H15ClF2N6O — CID 164549122

IUPAC6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)F)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C17H15ClF2N6O/c1-7(19)16-23-17(25-24-16)15-11(8-5-21-22-6-8)9-4-10(27-3)12(18)13(20)14(9)26(15)2/h4-7H,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyNRRKXKCFXQVIKZ-UHFFFAOYSA-N
MW392.80 g/mol
LogP4.19
Rot. Bonds4

About 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole

6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole (PubChem CID 164549122) has the molecular formula C17H15ClF2N6O and a molecular weight of 392.80 g/mol. Its IUPAC name is 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole
PubChem CID164549122
Molecular FormulaC17H15ClF2N6O
Molecular Weight392.80 g/mol
Exact Mass392.10
IUPAC Name6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)F)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C17H15ClF2N6O/c1-7(19)16-23-17(25-24-16)15-11(8-5-21-22-6-8)9-4-10(27-3)12(18)13(20)14(9)26(15)2/h4-7H,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyNRRKXKCFXQVIKZ-UHFFFAOYSA-N
XLogP4.19
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
The IUPAC name of 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole (CID 164549122) is 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole is COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)F)n3)n(C)c2c(F)c1Cl.
What is the InChIKey of 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
The InChIKey is NRRKXKCFXQVIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N6O/c1-7(19)16-23-17(25-24-16)15-11(8-5-21-22-6-8)9-4-10(27-3)12(18)13(20)14(9)26(15)2/h4-7H,1-3H3,(H,21,22)(H,23,24,25).
What are the key properties of 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole has a molecular weight of 392.80 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-2-[5-(1-fluoroethyl)-1H-1,2,4-triazol-3-yl]-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 164549122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).