(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide

C22H27ClN4O3S — CID 66860960

IUPAC(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1/C=C/C(=O)NS(=O)(=O)CCCC(C)C
InChIInChI=1S/C22H27ClN4O3S/c1-15(2)6-5-13-31(29,30)25-21(28)10-8-19-16(3)24-26(4)22(19)27-12-11-17-14-18(23)7-9-20(17)27/h7-12,14-15H,5-6,13H2,1-4H3,(H,25,28)/b10-8+
InChIKeyOFXIZLCMUFYSNI-CSKARUKUSA-N
MW463.00 g/mol
LogP4.22
Rot. Bonds8

About (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide

(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide (PubChem CID 66860960) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
PubChem CID66860960
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1/C=C/C(=O)NS(=O)(=O)CCCC(C)C
InChIInChI=1S/C22H27ClN4O3S/c1-15(2)6-5-13-31(29,30)25-21(28)10-8-19-16(3)24-26(4)22(19)27-12-11-17-14-18(23)7-9-20(17)27/h7-12,14-15H,5-6,13H2,1-4H3,(H,25,28)/b10-8+
InChIKeyOFXIZLCMUFYSNI-CSKARUKUSA-N
XLogP4.22
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide (CID 66860960) is (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1/C=C/C(=O)NS(=O)(=O)CCCC(C)C.
What is the InChIKey of (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide?
The InChIKey is OFXIZLCMUFYSNI-CSKARUKUSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-15(2)6-5-13-31(29,30)25-21(28)10-8-19-16(3)24-26(4)22(19)27-12-11-17-14-18(23)7-9-20(17)27/h7-12,14-15H,5-6,13H2,1-4H3,(H,25,28)/b10-8+.
What are the key properties of (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide?
(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide has a molecular weight of 463.00 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide is sourced from PubChem (CID 66860960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).