4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

C29H27N3O4 — CID 76838363

IUPAC4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(O)cc1)NO
InChIInChI=1S/C29H27N3O4/c33-23-10-7-20(8-11-23)29(35)32(16-15-22-18-30-26-4-2-1-3-24(22)26)27-13-9-21-17-19(5-12-25(21)27)6-14-28(34)31-36/h1-8,10-12,14,17-18,27,30,33,36H,9,13,15-16H2,(H,31,34)
InChIKeyZYXAIMAHHIQRRU-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.76
Rot. Bonds7

About 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (PubChem CID 76838363) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
PubChem CID76838363
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(O)cc1)NO
InChIInChI=1S/C29H27N3O4/c33-23-10-7-20(8-11-23)29(35)32(16-15-22-18-30-26-4-2-1-3-24(22)26)27-13-9-21-17-19(5-12-25(21)27)6-14-28(34)31-36/h1-8,10-12,14,17-18,27,30,33,36H,9,13,15-16H2,(H,31,34)
InChIKeyZYXAIMAHHIQRRU-UHFFFAOYSA-N
XLogP4.76
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.76
H-Bond Donors ≤ 54
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

N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 58614448
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 58614103
(E)-N-hydroxy-3-[(1R)-1-[(4-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 87922900
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide
CID 58614302
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614526
N-hydroxy-3-[1-[(2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721
N-hydroxy-3-[1-[(2-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702
4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 58613667
(E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613521
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838719
(E)-N-hydroxy-3-[1-[2-(2-hydroxyethoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614458

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (CID 76838363) is 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is O=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(O)cc1)NO.
What is the InChIKey of 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?
The InChIKey is ZYXAIMAHHIQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c33-23-10-7-20(8-11-23)29(35)32(16-15-22-18-30-26-4-2-1-3-24(22)26)27-13-9-21-17-19(5-12-25(21)27)6-14-28(34)31-36/h1-8,10-12,14,17-18,27,30,33,36H,9,13,15-16H2,(H,31,34).
What are the key properties of 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?
4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide has a molecular weight of 481.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 76838363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).