(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

C28H36Cl2N4O3 — CID 141259099

IUPAC(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
SMILESCl.Cl.O=C(/C=C/c1ccc2c(c1)c1c(n2CCCN2CCOCC2)CCN(Cc2ccccc2)C1)NO
InChIInChI=1S/C28H34N4O3.2ClH/c33-28(29-34)10-8-22-7-9-26-24(19-22)25-21-31(20-23-5-2-1-3-6-23)14-11-27(25)32(26)13-4-12-30-15-17-35-18-16-30;;/h1-3,5-10,19,34H,4,11-18,20-21H2,(H,29,33);2*1H/b10-8+;;
InChIKeyOHEFBDDGOITYFP-PIHABLKOSA-N
MW547.53 g/mol
LogP4.28
Rot. Bonds8

About (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

(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 (PubChem CID 141259099) has the molecular formula C28H36Cl2N4O3 and a molecular weight of 547.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141259099
Molecular FormulaC28H36Cl2N4O3
Molecular Weight547.53 g/mol
Exact Mass546.22
IUPAC Name(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
SMILESCl.Cl.O=C(/C=C/c1ccc2c(c1)c1c(n2CCCN2CCOCC2)CCN(Cc2ccccc2)C1)NO
InChIInChI=1S/C28H34N4O3.2ClH/c33-28(29-34)10-8-22-7-9-26-24(19-22)25-21-31(20-23-5-2-1-3-6-23)14-11-27(25)32(26)13-4-12-30-15-17-35-18-16-30;;/h1-3,5-10,19,34H,4,11-18,20-21H2,(H,29,33);2*1H/b10-8+;;
InChIKeyOHEFBDDGOITYFP-PIHABLKOSA-N
XLogP4.28
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 54.28
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)-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)-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;dihydrochloride
CID 141259084
(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-methylsulfonyl-5-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]prop-2-enamide
CID 141259062
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842
(E)-N-hydroxy-3-[1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)indol-5-yl]prop-2-enamide
CID 11853117
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
3-(9-ethylcarbazol-3-yl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]prop-2-enamide
CID 103599343
N-hydroxy-3-[1-(4-morpholin-4-yl-1-phenylbutan-2-yl)benzimidazol-5-yl]prop-2-enamide
CID 151666578
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.O=C(/C=C/c1ccc2c(c1)c1c(n2CCCN2CCOCC2)CCN(Cc2ccccc2)C1)NO.
What is the InChIKey of (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?
The InChIKey is OHEFBDDGOITYFP-PIHABLKOSA-N. The full InChI is InChI=1S/C28H34N4O3.2ClH/c33-28(29-34)10-8-22-7-9-26-24(19-22)25-21-31(20-23-5-2-1-3-6-23)14-11-27(25)32(26)13-4-12-30-15-17-35-18-16-30;;/h1-3,5-10,19,34H,4,11-18,20-21H2,(H,29,33);2*1H/b10-8+;;.
What are the key properties of (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?
(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 has a molecular weight of 547.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141259099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).