6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole

C20H20FN3O — CID 143902855

IUPAC6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole
SMILESCC1(OCCF)C=CC=C(c2cc(-c3ccc4cc[nH]c4c3)[nH]n2)C1
InChIInChI=1S/C20H20FN3O/c1-20(25-10-8-21)7-2-3-16(13-20)19-12-18(23-24-19)15-5-4-14-6-9-22-17(14)11-15/h2-7,9,11-12,22H,8,10,13H2,1H3,(H,23,24)
InChIKeyUDRALPOBQRDCBO-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.65
Rot. Bonds5

About 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole

6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole (PubChem CID 143902855) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole.

Molecular Properties

Compound Name6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole
PubChem CID143902855
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole
SMILESCC1(OCCF)C=CC=C(c2cc(-c3ccc4cc[nH]c4c3)[nH]n2)C1
InChIInChI=1S/C20H20FN3O/c1-20(25-10-8-21)7-2-3-16(13-20)19-12-18(23-24-19)15-5-4-14-6-9-22-17(14)11-15/h2-7,9,11-12,22H,8,10,13H2,1H3,(H,23,24)
InChIKeyUDRALPOBQRDCBO-UHFFFAOYSA-N
XLogP4.65
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole?
The IUPAC name of 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole (CID 143902855) is 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole.
What is the SMILES notation for 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole?
The canonical SMILES for 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole is CC1(OCCF)C=CC=C(c2cc(-c3ccc4cc[nH]c4c3)[nH]n2)C1.
What is the InChIKey of 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole?
The InChIKey is UDRALPOBQRDCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-20(25-10-8-21)7-2-3-16(13-20)19-12-18(23-24-19)15-5-4-14-6-9-22-17(14)11-15/h2-7,9,11-12,22H,8,10,13H2,1H3,(H,23,24).
What are the key properties of 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole?
6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole has a molecular weight of 337.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 143902855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).