6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile

C22H21F2N3O — CID 143184641

IUPAC6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCCC3)cc2)c(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C22H21F2N3O/c1-2-27-20-13-17(28-22(23)24)9-10-18(20)19(14-25)21(27)15-5-7-16(8-6-15)26-11-3-4-12-26/h5-10,13,22H,2-4,11-12H2,1H3
InChIKeyFQZXOELBVXKUME-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.40
Rot. Bonds5

About 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile

6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile (PubChem CID 143184641) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile
PubChem CID143184641
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(N3CCCC3)cc2)c(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C22H21F2N3O/c1-2-27-20-13-17(28-22(23)24)9-10-18(20)19(14-25)21(27)15-5-7-16(8-6-15)26-11-3-4-12-26/h5-10,13,22H,2-4,11-12H2,1H3
InChIKeyFQZXOELBVXKUME-UHFFFAOYSA-N
XLogP5.40
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile
CID 143511226
methylcyclopropane;propan-2-yl N-[4-[3-cyano-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]carbamate
CID 143185522
1-ethyl-2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-6-propan-2-yloxyindole-3-carbonitrile
CID 59425757
1-ethyl-6-methoxy-2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]indole-3-carbonitrile
CID 58694338
ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 58694483
2-(4-aminophenyl)-1-ethyl-6-(2-methoxyethoxy)indole-3-carbonitrile
CID 59425879
2-(4-aminophenyl)-6-(difluoromethoxy)-1-propan-2-ylindole-3-carbonitrile
CID 89344169
2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-ethyl-6-(2-pyrrolidin-1-ylethoxy)indole-3-carbonitrile
CID 58724729
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide
CID 59430592
1-ethyl-6-(2-morpholin-4-ylethoxy)-2-[4-(1-oxo-1,2-thiazolidin-2-yl)phenyl]indole-3-carbonitrile
CID 143184488
1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile
CID 143511546

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile (CID 143184641) is 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile is CCn1c(-c2ccc(N3CCCC3)cc2)c(C#N)c2ccc(OC(F)F)cc21.
What is the InChIKey of 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile?
The InChIKey is FQZXOELBVXKUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-2-27-20-13-17(28-22(23)24)9-10-18(20)19(14-25)21(27)15-5-7-16(8-6-15)26-11-3-4-12-26/h5-10,13,22H,2-4,11-12H2,1H3.
What are the key properties of 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile?
6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile has a molecular weight of 381.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile is sourced from PubChem (CID 143184641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).