2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole

C22H22FN3O — CID 66751012

IUPAC2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole
SMILESCc1cc(C)c(/C=c2\[nH]c(=C3C=c4cc(F)ccc4=N3)cc2OC(C)C)[nH]1
InChIInChI=1S/C22H22FN3O/c1-12(2)27-22-11-20(19-9-15-8-16(23)5-6-17(15)25-19)26-21(22)10-18-13(3)7-14(4)24-18/h5-12,24,26H,1-4H3/b20-19?,21-10-
InChIKeyAUWTUKUELBLOAZ-NZXFMRGCSA-N
MW363.44 g/mol
LogP1.94
Rot. Bonds3

About 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole

2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole (PubChem CID 66751012) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole.

Molecular Properties

Compound Name2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole
PubChem CID66751012
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole
SMILESCc1cc(C)c(/C=c2\[nH]c(=C3C=c4cc(F)ccc4=N3)cc2OC(C)C)[nH]1
InChIInChI=1S/C22H22FN3O/c1-12(2)27-22-11-20(19-9-15-8-16(23)5-6-17(15)25-19)26-21(22)10-18-13(3)7-14(4)24-18/h5-12,24,26H,1-4H3/b20-19?,21-10-
InChIKeyAUWTUKUELBLOAZ-NZXFMRGCSA-N
XLogP1.94
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole?
The IUPAC name of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole (CID 66751012) is 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole.
What is the SMILES notation for 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole?
The canonical SMILES for 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole is Cc1cc(C)c(/C=c2\[nH]c(=C3C=c4cc(F)ccc4=N3)cc2OC(C)C)[nH]1.
What is the InChIKey of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole?
The InChIKey is AUWTUKUELBLOAZ-NZXFMRGCSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-12(2)27-22-11-20(19-9-15-8-16(23)5-6-17(15)25-19)26-21(22)10-18-13(3)7-14(4)24-18/h5-12,24,26H,1-4H3/b20-19?,21-10-.
What are the key properties of 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole?
2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole has a molecular weight of 363.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-propan-2-yloxypyrrol-2-ylidene]-5-fluoroindole is sourced from PubChem (CID 66751012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).