N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide

C21H25FN4O2S — CID 130302712

IUPACN-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
SMILESCc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(NS(C)(=O)=O)cc23)cc(C)n1
InChIInChI=1S/C21H25FN4O2S/c1-13-9-16(10-14(2)24-13)21-15(3)26(12-17(22)7-8-23)20-6-5-18(11-19(20)21)25-29(4,27)28/h5-7,9-11,25H,8,12,23H2,1-4H3/b17-7-
InChIKeyIKBVLJQUKOAAGC-IDUWFGFVSA-N
MW416.52 g/mol
LogP3.81
Rot. Bonds6

About N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide

N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide (PubChem CID 130302712) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
PubChem CID130302712
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC NameN-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide
SMILESCc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(NS(C)(=O)=O)cc23)cc(C)n1
InChIInChI=1S/C21H25FN4O2S/c1-13-9-16(10-14(2)24-13)21-15(3)26(12-17(22)7-8-23)20-6-5-18(11-19(20)21)25-29(4,27)28/h5-7,9-11,25H,8,12,23H2,1-4H3/b17-7-
InChIKeyIKBVLJQUKOAAGC-IDUWFGFVSA-N
XLogP3.81
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
The IUPAC name of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide (CID 130302712) is N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide is Cc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(NS(C)(=O)=O)cc23)cc(C)n1.
What is the InChIKey of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
The InChIKey is IKBVLJQUKOAAGC-IDUWFGFVSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-13-9-16(10-14(2)24-13)21-15(3)26(12-17(22)7-8-23)20-6-5-18(11-19(20)21)25-29(4,27)28/h5-7,9-11,25H,8,12,23H2,1-4H3/b17-7-.
What are the key properties of N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide?
N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-(2,6-dimethyl-4-pyridinyl)-2-methylindol-5-yl]methanesulfonamide is sourced from PubChem (CID 130302712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).