6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole

C19H19ClN6O2 — CID 175969494

IUPAC6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole
SMILESCOc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn[nH]n1
InChIInChI=1S/C19H19ClN6O2/c1-27-16-7-13(20)6-15-19(16)14(11-25(15)17-9-21-24-23-17)12-8-22-26(10-12)18-4-2-3-5-28-18/h6-11,18H,2-5H2,1H3,(H,21,23,24)
InChIKeySWTMTJSZMZYFDQ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.97
Rot. Bonds4

About 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole

6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole (PubChem CID 175969494) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole.

Molecular Properties

Compound Name6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole
PubChem CID175969494
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole
SMILESCOc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn[nH]n1
InChIInChI=1S/C19H19ClN6O2/c1-27-16-7-13(20)6-15-19(16)14(11-25(15)17-9-21-24-23-17)12-8-22-26(10-12)18-4-2-3-5-28-18/h6-11,18H,2-5H2,1H3,(H,21,23,24)
InChIKeySWTMTJSZMZYFDQ-UHFFFAOYSA-N
XLogP3.97
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US20230391786, Example 161
CID 170795241
US20230391786, Example 197
CID 170795246
N-[5-chloro-1-(3-methoxypropyl)pyrazol-4-yl]-9-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 90104012
N-[5-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-9-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 90104360
N-[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]-9-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 118365609
2-[6,7-Dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-4-yl]oxyacetonitrile
CID 170426479
CID 170426902
CID 170426902
6-Chloro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-pyridazin-3-ylindole
CID 170427119
CID 170427791
CID 170427791
2-[6,7-dichloro-1-[1-(2-hydroxyethyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)indol-4-yl]oxyacetonitrile
CID 170427859
Tert-butyl-[2-[4-(6-chloro-3-iodo-4-methoxyindol-1-yl)triazol-1-yl]ethoxy]-dimethylsilane
CID 170550395
Tert-butyl-[2-[4-[6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]triazol-1-yl]ethoxy]-dimethylsilane
CID 170550447

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole?
The IUPAC name of 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole (CID 175969494) is 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole.
What is the SMILES notation for 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole?
The canonical SMILES for 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole is COc1cc(Cl)cc2c1c(-c1cnn(C3CCCCO3)c1)cn2-c1cn[nH]n1.
What is the InChIKey of 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole?
The InChIKey is SWTMTJSZMZYFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-27-16-7-13(20)6-15-19(16)14(11-25(15)17-9-21-24-23-17)12-8-22-26(10-12)18-4-2-3-5-28-18/h6-11,18H,2-5H2,1H3,(H,21,23,24).
What are the key properties of 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole?
6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole has a molecular weight of 398.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2H-triazol-4-yl)indole is sourced from PubChem (CID 175969494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).