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MKMAFDBXNIOQBX-UHFFFAOYSA-N

C21H18F3N3O — CID 151082741

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole
SMILESCc1ccn(CCc2cc3cccc(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)n1
InChIInChI=1S/C21H18F3N3O/c1-14-9-11-27(26-14)12-10-17-13-16-3-2-4-19(20(16)25-17)15-5-7-18(8-6-15)28-21(22,23)24/h2-9,11,13,25H,10,12H2,1H3
InChIKeyMKMAFDBXNIOQBX-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.48
Rot. Bonds5

About MKMAFDBXNIOQBX-UHFFFAOYSA-N

MKMAFDBXNIOQBX-UHFFFAOYSA-N (PubChem CID 151082741) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole.

Molecular Properties

Compound NameMKMAFDBXNIOQBX-UHFFFAOYSA-N
PubChem CID151082741
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole
SMILESCc1ccn(CCc2cc3cccc(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)n1
InChIInChI=1S/C21H18F3N3O/c1-14-9-11-27(26-14)12-10-17-13-16-3-2-4-19(20(16)25-17)15-5-7-18(8-6-15)28-21(22,23)24/h2-9,11,13,25H,10,12H2,1H3
InChIKeyMKMAFDBXNIOQBX-UHFFFAOYSA-N
XLogP5.48
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of MKMAFDBXNIOQBX-UHFFFAOYSA-N?
The IUPAC name of MKMAFDBXNIOQBX-UHFFFAOYSA-N (CID 151082741) is 2-[2-(3-methylpyrazol-1-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-indole.
What is the SMILES notation for MKMAFDBXNIOQBX-UHFFFAOYSA-N?
The canonical SMILES for MKMAFDBXNIOQBX-UHFFFAOYSA-N is Cc1ccn(CCc2cc3cccc(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)n1.
What is the InChIKey of MKMAFDBXNIOQBX-UHFFFAOYSA-N?
The InChIKey is MKMAFDBXNIOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-14-9-11-27(26-14)12-10-17-13-16-3-2-4-19(20(16)25-17)15-5-7-18(8-6-15)28-21(22,23)24/h2-9,11,13,25H,10,12H2,1H3.
What are the key properties of MKMAFDBXNIOQBX-UHFFFAOYSA-N?
MKMAFDBXNIOQBX-UHFFFAOYSA-N has a molecular weight of 385.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for MKMAFDBXNIOQBX-UHFFFAOYSA-N is sourced from PubChem (CID 151082741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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