(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide

C20H19N3O4S — CID 118712710

IUPAC(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)C2)cc1)NO
InChIInChI=1S/C20H19N3O4S/c24-20(22-25)10-7-14-5-8-15(9-6-14)28(26,27)23-12-11-17-16-3-1-2-4-18(16)21-19(17)13-23/h1-10,21,25H,11-13H2,(H,22,24)/b10-7+
InChIKeyQXEPENIGNIKVLB-JXMROGBWSA-N
MW397.46 g/mol
LogP2.43
Rot. Bonds4

About (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide (PubChem CID 118712710) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide
PubChem CID118712710
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)C2)cc1)NO
InChIInChI=1S/C20H19N3O4S/c24-20(22-25)10-7-14-5-8-15(9-6-14)28(26,27)23-12-11-17-16-3-1-2-4-18(16)21-19(17)13-23/h1-10,21,25H,11-13H2,(H,22,24)/b10-7+
InChIKeyQXEPENIGNIKVLB-JXMROGBWSA-N
XLogP2.43
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide (CID 118712710) is (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)C2)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide?
The InChIKey is QXEPENIGNIKVLB-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-20(22-25)10-7-14-5-8-15(9-6-14)28(26,27)23-12-11-17-16-3-1-2-4-18(16)21-19(17)13-23/h1-10,21,25H,11-13H2,(H,22,24)/b10-7+.
What are the key properties of (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide has a molecular weight of 397.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118712710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).