(Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine

C20H21FN2O2S — CID 130302599

IUPAC(Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine
SMILESCc1c(-c2ccccc2)c2cc(S(C)(=O)=O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C20H21FN2O2S/c1-14-20(15-6-4-3-5-7-15)18-12-17(26(2,24)25)8-9-19(18)23(14)13-16(21)10-11-22/h3-10,12H,11,13,22H2,1-2H3/b16-10-
InChIKeyVVUZMZSGTNBEMW-YBEGLDIGSA-N
MW372.47 g/mol
LogP3.83
Rot. Bonds5

About (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine

(Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine (PubChem CID 130302599) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine
PubChem CID130302599
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine
SMILESCc1c(-c2ccccc2)c2cc(S(C)(=O)=O)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C20H21FN2O2S/c1-14-20(15-6-4-3-5-7-15)18-12-17(26(2,24)25)8-9-19(18)23(14)13-16(21)10-11-22/h3-10,12H,11,13,22H2,1-2H3/b16-10-
InChIKeyVVUZMZSGTNBEMW-YBEGLDIGSA-N
XLogP3.83
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine (CID 130302599) is (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine is Cc1c(-c2ccccc2)c2cc(S(C)(=O)=O)ccc2n1C/C(F)=C/CN.
What is the InChIKey of (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine?
The InChIKey is VVUZMZSGTNBEMW-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-14-20(15-6-4-3-5-7-15)18-12-17(26(2,24)25)8-9-19(18)23(14)13-16(21)10-11-22/h3-10,12H,11,13,22H2,1-2H3/b16-10-.
What are the key properties of (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine?
(Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine has a molecular weight of 372.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-(2-methyl-5-methylsulfonyl-3-phenylindol-1-yl)but-2-en-1-amine is sourced from PubChem (CID 130302599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).