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

C20H21N3O3 — CID 20579488

IUPACN-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NCCC2CNc3ccccc32)cc1)NO
InChIInChI=1S/C20H21N3O3/c24-19(23-26)10-7-14-5-8-15(9-6-14)20(25)21-12-11-16-13-22-18-4-2-1-3-17(16)18/h1-10,16,22,26H,11-13H2,(H,21,25)(H,23,24)/b10-7+
InChIKeyFCBNLDVEMDZTDD-JXMROGBWSA-N
MW351.41 g/mol
LogP2.53
Rot. Bonds6

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

N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 20579488) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID20579488
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NCCC2CNc3ccccc32)cc1)NO
InChIInChI=1S/C20H21N3O3/c24-19(23-26)10-7-14-5-8-15(9-6-14)20(25)21-12-11-16-13-22-18-4-2-1-3-17(16)18/h1-10,16,22,26H,11-13H2,(H,21,25)(H,23,24)/b10-7+
InChIKeyFCBNLDVEMDZTDD-JXMROGBWSA-N
XLogP2.53
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.53
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

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4-(2,3-dihydro-1H-indol-3-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 20579488) is N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NCCC2CNc3ccccc32)cc1)NO.
What is the InChIKey of N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is FCBNLDVEMDZTDD-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19(23-26)10-7-14-5-8-15(9-6-14)20(25)21-12-11-16-13-22-18-4-2-1-3-17(16)18/h1-10,16,22,26H,11-13H2,(H,21,25)(H,23,24)/b10-7+.
What are the key properties of N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 351.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 20579488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).