4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide

C31H26N4O4 — CID 155567814

IUPAC4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO
InChIInChI=1S/C31H26N4O4/c36-29(35-39)16-11-20-9-12-22(13-10-20)30(37)34-28(18-24-19-32-27-8-4-3-7-26(24)27)31(38)33-25-15-14-21-5-1-2-6-23(21)17-25/h1-17,19,28,32,39H,18H2,(H,33,38)(H,34,37)(H,35,36)/b16-11+
InChIKeyMKDINMGNVYRRIB-LFIBNONCSA-N
MW518.57 g/mol
LogP4.82
Rot. Bonds8

About 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 155567814) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide
PubChem CID155567814
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO
InChIInChI=1S/C31H26N4O4/c36-29(35-39)16-11-20-9-12-22(13-10-20)30(37)34-28(18-24-19-32-27-8-4-3-7-26(24)27)31(38)33-25-15-14-21-5-1-2-6-23(21)17-25/h1-17,19,28,32,39H,18H2,(H,33,38)(H,34,37)(H,35,36)/b16-11+
InChIKeyMKDINMGNVYRRIB-LFIBNONCSA-N
XLogP4.82
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.82
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide (CID 155567814) is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide is O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO.
What is the InChIKey of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is MKDINMGNVYRRIB-LFIBNONCSA-N. The full InChI is InChI=1S/C31H26N4O4/c36-29(35-39)16-11-20-9-12-22(13-10-20)30(37)34-28(18-24-19-32-27-8-4-3-7-26(24)27)31(38)33-25-15-14-21-5-1-2-6-23(21)17-25/h1-17,19,28,32,39H,18H2,(H,33,38)(H,34,37)(H,35,36)/b16-11+.
What are the key properties of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide?
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 518.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 155567814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).