4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one

C20H22ClFN4O3 — CID 177170280

IUPAC4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCCCC1.O=C(O)c1cc2c(Cl)ccc(F)c2[nH]1
InChIInChI=1S/C11H17N3O.C9H5ClFNO2/c15-11(13-7-2-1-3-8-13)5-10-14-9-4-6-12-14;10-5-1-2-6(11)8-4(5)3-7(12-8)9(13)14/h4,6,9H,1-3,5,7-8,10H2;1-3,12H,(H,13,14)
InChIKeyGLBARPGVUKXIKY-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.94
Rot. Bonds4

About 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one

4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one (PubChem CID 177170280) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
PubChem CID177170280
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Name4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCCCC1.O=C(O)c1cc2c(Cl)ccc(F)c2[nH]1
InChIInChI=1S/C11H17N3O.C9H5ClFNO2/c15-11(13-7-2-1-3-8-13)5-10-14-9-4-6-12-14;10-5-1-2-6(11)8-4(5)3-7(12-8)9(13)14/h4,6,9H,1-3,5,7-8,10H2;1-3,12H,(H,13,14)
InChIKeyGLBARPGVUKXIKY-UHFFFAOYSA-N
XLogP3.94
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one (CID 177170280) is 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one is O=C(CCn1cccn1)N1CCCCC1.O=C(O)c1cc2c(Cl)ccc(F)c2[nH]1.
What is the InChIKey of 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is GLBARPGVUKXIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.C9H5ClFNO2/c15-11(13-7-2-1-3-8-13)5-10-14-9-4-6-12-14;10-5-1-2-6(11)8-4(5)3-7(12-8)9(13)14/h4,6,9H,1-3,5,7-8,10H2;1-3,12H,(H,13,14).
What are the key properties of 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one?
4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 420.87 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 177170280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).