(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C21H19ClN2O2S — CID 58614389

IUPAC(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2NCc1csc2ccc(Cl)cc12)NO
InChIInChI=1S/C21H19ClN2O2S/c22-16-4-7-20-18(10-16)15(12-27-20)11-23-19-6-3-14-9-13(1-5-17(14)19)2-8-21(25)24-26/h1-2,4-5,7-10,12,19,23,26H,3,6,11H2,(H,24,25)/b8-2+
InChIKeyLWOLLEKOLUVPEP-KRXBUXKQSA-N
MW398.92 g/mol
LogP4.85
Rot. Bonds5

About (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58614389) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58614389
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2NCc1csc2ccc(Cl)cc12)NO
InChIInChI=1S/C21H19ClN2O2S/c22-16-4-7-20-18(10-16)15(12-27-20)11-23-19-6-3-14-9-13(1-5-17(14)19)2-8-21(25)24-26/h1-2,4-5,7-10,12,19,23,26H,3,6,11H2,(H,24,25)/b8-2+
InChIKeyLWOLLEKOLUVPEP-KRXBUXKQSA-N
XLogP4.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[1-(furan-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613666
(E)-3-[1-[2-(3,4-dimethylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614285
3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838127
3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838855
N-hydroxy-3-[(1R)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 91259387
3-[1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838574
2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 76838437
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 91271906
2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 58614559
N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
CID 155181103
(2S)-2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-(1H-indol-3-yl)propanamide
CID 90862319
methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838007

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58614389) is (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2NCc1csc2ccc(Cl)cc12)NO.
What is the InChIKey of (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is LWOLLEKOLUVPEP-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-16-4-7-20-18(10-16)15(12-27-20)11-23-19-6-3-14-9-13(1-5-17(14)19)2-8-21(25)24-26/h1-2,4-5,7-10,12,19,23,26H,3,6,11H2,(H,24,25)/b8-2+.
What are the key properties of (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 398.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58614389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).