4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide

C27H24FN3O4 — CID 90670117

IUPAC4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
SMILESO=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1)NO
InChIInChI=1S/C27H24FN3O4/c28-21-11-9-19(10-12-21)27(33)30-22(15-20-16-29-25-7-2-1-6-24(20)25)17-35-23-5-3-4-18(14-23)8-13-26(32)31-34/h1-14,16,22,29,34H,15,17H2,(H,30,33)(H,31,32)/b13-8+/t22-/m0/s1
InChIKeyNHWBWDUCAOGTLH-SYZXBLONSA-N
MW473.50 g/mol
LogP4.25
Rot. Bonds9

About 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide

4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide (PubChem CID 90670117) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
PubChem CID90670117
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide
SMILESO=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1)NO
InChIInChI=1S/C27H24FN3O4/c28-21-11-9-19(10-12-21)27(33)30-22(15-20-16-29-25-7-2-1-6-24(20)25)17-35-23-5-3-4-18(14-23)8-13-26(32)31-34/h1-14,16,22,29,34H,15,17H2,(H,30,33)(H,31,32)/b13-8+/t22-/m0/s1
InChIKeyNHWBWDUCAOGTLH-SYZXBLONSA-N
XLogP4.25
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.25
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

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 155547991
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]benzamide
CID 155569054
tert-butyl 4-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 71536691
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2389155
(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 59055370
(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide
CID 155946346
3-ethoxy-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]benzamide
CID 59897088
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide (CID 90670117) is 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide is O=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1)NO.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The InChIKey is NHWBWDUCAOGTLH-SYZXBLONSA-N. The full InChI is InChI=1S/C27H24FN3O4/c28-21-11-9-19(10-12-21)27(33)30-22(15-20-16-29-25-7-2-1-6-24(20)25)17-35-23-5-3-4-18(14-23)8-13-26(32)31-34/h1-14,16,22,29,34H,15,17H2,(H,30,33)(H,31,32)/b13-8+/t22-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide has a molecular weight of 473.50 g/mol, XLogP of 4.25, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]benzamide is sourced from PubChem (CID 90670117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).