N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide

C27H30N4O3S — CID 59424983

IUPACN-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C27H30N4O3S/c1-2-16-35(33,34)29-21-11-8-19(9-12-21)26-24(18-28)23-13-10-20(27(32)30-14-3-4-15-30)17-25(23)31(26)22-6-5-7-22/h8-13,17,22,29H,2-7,14-16H2,1H3
InChIKeyGLIFDRNESUYISY-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.29
Rot. Bonds7

About N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide

N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide (PubChem CID 59424983) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide
PubChem CID59424983
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C27H30N4O3S/c1-2-16-35(33,34)29-21-11-8-19(9-12-21)26-24(18-28)23-13-10-20(27(32)30-14-3-4-15-30)17-25(23)31(26)22-6-5-7-22/h8-13,17,22,29H,2-7,14-16H2,1H3
InChIKeyGLIFDRNESUYISY-UHFFFAOYSA-N
XLogP5.29
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide (CID 59424983) is N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(C(=O)N4CCCC4)cc3n2C2CCC2)cc1.
What is the InChIKey of N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide?
The InChIKey is GLIFDRNESUYISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-2-16-35(33,34)29-21-11-8-19(9-12-21)26-24(18-28)23-13-10-20(27(32)30-14-3-4-15-30)17-25(23)31(26)22-6-5-7-22/h8-13,17,22,29H,2-7,14-16H2,1H3.
What are the key properties of N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide?
N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide has a molecular weight of 490.63 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 59424983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).