2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide

C21H18ClFN4O — CID 46975356

IUPAC2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide
SMILESCn1cc(CCNC(=O)c2cc(-n3cccn3)ccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C21H18ClFN4O/c1-26-13-14(17-11-15(23)3-6-20(17)26)7-9-24-21(28)18-12-16(4-5-19(18)22)27-10-2-8-25-27/h2-6,8,10-13H,7,9H2,1H3,(H,24,28)
InChIKeyQQSMNMVZSAEEEW-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.13
Rot. Bonds5

About 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide

2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide (PubChem CID 46975356) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide
PubChem CID46975356
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide
SMILESCn1cc(CCNC(=O)c2cc(-n3cccn3)ccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C21H18ClFN4O/c1-26-13-14(17-11-15(23)3-6-20(17)26)7-9-24-21(28)18-12-16(4-5-19(18)22)27-10-2-8-25-27/h2-6,8,10-13H,7,9H2,1H3,(H,24,28)
InChIKeyQQSMNMVZSAEEEW-UHFFFAOYSA-N
XLogP4.13
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide?
The IUPAC name of 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide (CID 46975356) is 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide is Cn1cc(CCNC(=O)c2cc(-n3cccn3)ccc2Cl)c2cc(F)ccc21.
What is the InChIKey of 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide?
The InChIKey is QQSMNMVZSAEEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-26-13-14(17-11-15(23)3-6-20(17)26)7-9-24-21(28)18-12-16(4-5-19(18)22)27-10-2-8-25-27/h2-6,8,10-13H,7,9H2,1H3,(H,24,28).
What are the key properties of 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide?
2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide has a molecular weight of 396.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(5-fluoro-1-methylindol-3-yl)ethyl]-5-pyrazol-1-ylbenzamide is sourced from PubChem (CID 46975356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).