(E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide

C22H30N4O4S — CID 141259062

IUPAC(E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide
SMILESCS(=O)(=O)N1CCc2c(c3cc(/C=C/C(=O)NO)ccc3n2CCN2CCCCC2)C1
InChIInChI=1S/C22H30N4O4S/c1-31(29,30)25-12-9-21-19(16-25)18-15-17(6-8-22(27)23-28)5-7-20(18)26(21)14-13-24-10-3-2-4-11-24/h5-8,15,28H,2-4,9-14,16H2,1H3,(H,23,27)/b8-6+
InChIKeyJJBFDCKQKOZXJI-SOFGYWHQSA-N
MW446.57 g/mol
LogP1.96
Rot. Bonds6

About (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide

(E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide (PubChem CID 141259062) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide
PubChem CID141259062
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name(E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide
SMILESCS(=O)(=O)N1CCc2c(c3cc(/C=C/C(=O)NO)ccc3n2CCN2CCCCC2)C1
InChIInChI=1S/C22H30N4O4S/c1-31(29,30)25-12-9-21-19(16-25)18-15-17(6-8-22(27)23-28)5-7-20(18)26(21)14-13-24-10-3-2-4-11-24/h5-8,15,28H,2-4,9-14,16H2,1H3,(H,23,27)/b8-6+
InChIKeyJJBFDCKQKOZXJI-SOFGYWHQSA-N
XLogP1.96
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[2-[(4-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
CID 141259069
(E)-N-hydroxy-3-[2-[(4-nitrophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide
CID 141259085
(E)-3-[2-[(2-cyanophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 141259050
(E)-N-hydroxy-3-[2-[(4-nitrophenyl)methyl]-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide;dihydrochloride
CID 141259084
(E)-3-[2-benzyl-5-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide
CID 141259100
(E)-3-[2-benzyl-5-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 141259099
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
CID 44564678
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103
(E)-N-hydroxy-3-[1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)indol-5-yl]prop-2-enamide
CID 11853117
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842
3-(9-ethylcarbazol-3-yl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]prop-2-enamide
CID 103599343

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide (CID 141259062) is (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide is CS(=O)(=O)N1CCc2c(c3cc(/C=C/C(=O)NO)ccc3n2CCN2CCCCC2)C1.
What is the InChIKey of (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide?
The InChIKey is JJBFDCKQKOZXJI-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-31(29,30)25-12-9-21-19(16-25)18-15-17(6-8-22(27)23-28)5-7-20(18)26(21)14-13-24-10-3-2-4-11-24/h5-8,15,28H,2-4,9-14,16H2,1H3,(H,23,27)/b8-6+.
What are the key properties of (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide?
(E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide has a molecular weight of 446.57 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide is sourced from PubChem (CID 141259062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).