5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide

C23H27FN4O2S — CID 130302778

IUPAC5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(C3CC3)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C23H27FN4O2S/c1-15-23(18-10-20(13-26-12-18)31(29,30)27(2)3)21-11-17(16-4-5-16)6-7-22(21)28(15)14-19(24)8-9-25/h6-8,10-13,16H,4-5,9,14,25H2,1-3H3/b19-8-
InChIKeyWRZUTJXQDIEVCW-UWVJOHFNSA-N
MW442.56 g/mol
LogP3.95
Rot. Bonds7

About 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide

5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 130302778) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID130302778
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(C3CC3)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C23H27FN4O2S/c1-15-23(18-10-20(13-26-12-18)31(29,30)27(2)3)21-11-17(16-4-5-16)6-7-22(21)28(15)14-19(24)8-9-25/h6-8,10-13,16H,4-5,9,14,25H2,1-3H3/b19-8-
InChIKeyWRZUTJXQDIEVCW-UWVJOHFNSA-N
XLogP3.95
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide (CID 130302778) is 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide is Cc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(C3CC3)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is WRZUTJXQDIEVCW-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-15-23(18-10-20(13-26-12-18)31(29,30)27(2)3)21-11-17(16-4-5-16)6-7-22(21)28(15)14-19(24)8-9-25/h6-8,10-13,16H,4-5,9,14,25H2,1-3H3/b19-8-.
What are the key properties of 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide?
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 442.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyclopropyl-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 130302778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).