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

C21H21N3O2 — CID 10948013

IUPAC(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1)NO
InChIInChI=1S/C21H21N3O2/c25-21(23-26)10-9-15-5-7-16(8-6-15)13-24-12-11-18-17-3-1-2-4-19(17)22-20(18)14-24/h1-10,22,26H,11-14H2,(H,23,25)/b10-9+
InChIKeyUPLNFMGGXWLBTC-MDZDMXLPSA-N
MW347.42 g/mol
LogP3.24
Rot. Bonds4

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

(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide (PubChem CID 10948013) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide
PubChem CID10948013
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1)NO
InChIInChI=1S/C21H21N3O2/c25-21(23-26)10-9-15-5-7-16(8-6-15)13-24-12-11-18-17-3-1-2-4-19(17)22-20(18)14-24/h1-10,22,26H,11-14H2,(H,23,25)/b10-9+
InChIKeyUPLNFMGGXWLBTC-MDZDMXLPSA-N
XLogP3.24
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide (CID 10948013) is (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)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-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(CN2CCc3c([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-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is UPLNFMGGXWLBTC-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(23-26)10-9-15-5-7-16(8-6-15)13-24-12-11-18-17-3-1-2-4-19(17)22-20(18)14-24/h1-10,22,26H,11-14H2,(H,23,25)/b10-9+.
What are the key properties of (E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 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-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10948013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).