N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide

C27H24FN3O2 — CID 58694270

IUPACN-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide
SMILESCCn1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C#N)c2ccc(OC(C)C)cc21
InChIInChI=1S/C27H24FN3O2/c1-4-31-25-15-22(33-17(2)3)13-14-23(25)24(16-29)26(31)18-7-11-21(12-8-18)30-27(32)19-5-9-20(28)10-6-19/h5-15,17H,4H2,1-3H3,(H,30,32)
InChIKeyZLAUHFHTBYTCAO-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.38
Rot. Bonds6

About N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide

N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide (PubChem CID 58694270) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide
PubChem CID58694270
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC NameN-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide
SMILESCCn1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C#N)c2ccc(OC(C)C)cc21
InChIInChI=1S/C27H24FN3O2/c1-4-31-25-15-22(33-17(2)3)13-14-23(25)24(16-29)26(31)18-7-11-21(12-8-18)30-27(32)19-5-9-20(28)10-6-19/h5-15,17H,4H2,1-3H3,(H,30,32)
InChIKeyZLAUHFHTBYTCAO-UHFFFAOYSA-N
XLogP6.38
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide (CID 58694270) is N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide is CCn1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C#N)c2ccc(OC(C)C)cc21.
What is the InChIKey of N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide?
The InChIKey is ZLAUHFHTBYTCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-4-31-25-15-22(33-17(2)3)13-14-23(25)24(16-29)26(31)18-7-11-21(12-8-18)30-27(32)19-5-9-20(28)10-6-19/h5-15,17H,4H2,1-3H3,(H,30,32).
What are the key properties of N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide?
N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide has a molecular weight of 441.51 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 58694270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).