3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C23H24FN3O2 — CID 123585685

IUPAC3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(CN2CCC[C@H]2Cc2c[nH]c3ccccc23)c(F)c1)NO
InChIInChI=1S/C23H24FN3O2/c24-21-12-16(8-10-23(28)26-29)7-9-17(21)15-27-11-3-4-19(27)13-18-14-25-22-6-2-1-5-20(18)22/h1-2,5-10,12,14,19,25,29H,3-4,11,13,15H2,(H,26,28)/t19-/m0/s1
InChIKeyZWEPJYOFOTTWOZ-IBGZPJMESA-N
MW393.46 g/mol
LogP4.03
Rot. Bonds6

About 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 123585685) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID123585685
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(CN2CCC[C@H]2Cc2c[nH]c3ccccc23)c(F)c1)NO
InChIInChI=1S/C23H24FN3O2/c24-21-12-16(8-10-23(28)26-29)7-9-17(21)15-27-11-3-4-19(27)13-18-14-25-22-6-2-1-5-20(18)22/h1-2,5-10,12,14,19,25,29H,3-4,11,13,15H2,(H,26,28)/t19-/m0/s1
InChIKeyZWEPJYOFOTTWOZ-IBGZPJMESA-N
XLogP4.03
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-3-[4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123731300
3-[3-fluoro-4-[[5-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 76692648
N-hydroxy-3-[4-[[(2S)-2-(1H-indole-3-carbonyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123770791
methyl 3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 66584527
(E)-N-hydroxy-3-[4-[[5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 20579458
(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58613709
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
1-(4-bromophenyl)ethanone;3-(cyclopentylmethyl)-1H-indole;ethane;methanol;methyl (E)-3-(4-acetylphenyl)prop-2-enoate;methyl (E)-3-[4-[(1R)-1-[(2R)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enoate
CID 123945200
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838850
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 20579503
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 123585685) is 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc(CN2CCC[C@H]2Cc2c[nH]c3ccccc23)c(F)c1)NO.
What is the InChIKey of 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is ZWEPJYOFOTTWOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-21-12-16(8-10-23(28)26-29)7-9-17(21)15-27-11-3-4-19(27)13-18-14-25-22-6-2-1-5-20(18)22/h1-2,5-10,12,14,19,25,29H,3-4,11,13,15H2,(H,26,28)/t19-/m0/s1.
What are the key properties of 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 393.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[(2S)-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 123585685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).