1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine

C18H19ClFN7O — CID 164549140

IUPAC1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)N(C)C)n3)[nH]c2c(F)c1Cl
InChIInChI=1S/C18H19ClFN7O/c1-8(27(2)3)17-24-18(26-25-17)16-12(9-6-21-22-7-9)10-5-11(28-4)13(19)14(20)15(10)23-16/h5-8,23H,1-4H3,(H,21,22)(H,24,25,26)
InChIKeyNWPRLYBXGIHPQA-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.77
Rot. Bonds5

About 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine

1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine (PubChem CID 164549140) has the molecular formula C18H19ClFN7O and a molecular weight of 403.85 g/mol. Its IUPAC name is 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine
PubChem CID164549140
Molecular FormulaC18H19ClFN7O
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)N(C)C)n3)[nH]c2c(F)c1Cl
InChIInChI=1S/C18H19ClFN7O/c1-8(27(2)3)17-24-18(26-25-17)16-12(9-6-21-22-7-9)10-5-11(28-4)13(19)14(20)15(10)23-16/h5-8,23H,1-4H3,(H,21,22)(H,24,25,26)
InChIKeyNWPRLYBXGIHPQA-UHFFFAOYSA-N
XLogP3.77
TPSA98.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine (CID 164549140) is 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine is COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(C)N(C)C)n3)[nH]c2c(F)c1Cl.
What is the InChIKey of 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
The InChIKey is NWPRLYBXGIHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O/c1-8(27(2)3)17-24-18(26-25-17)16-12(9-6-21-22-7-9)10-5-11(28-4)13(19)14(20)15(10)23-16/h5-8,23H,1-4H3,(H,21,22)(H,24,25,26).
What are the key properties of 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine has a molecular weight of 403.85 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-chloro-7-fluoro-5-methoxy-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 164549140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).