3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide

C23H28FN3O3 — CID 126500489

IUPAC3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide
SMILESCc1[nH]c2ccccc2c1CCN(CCO)Cc1ccc(CCC(=O)NO)cc1F
InChIInChI=1S/C23H28FN3O3/c1-16-19(20-4-2-3-5-22(20)25-16)10-11-27(12-13-28)15-18-8-6-17(14-21(18)24)7-9-23(29)26-30/h2-6,8,14,25,28,30H,7,9-13,15H2,1H3,(H,26,29)
InChIKeyXVPKFUQXWKTWFB-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.09
Rot. Bonds10

About 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide

3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide (PubChem CID 126500489) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide
PubChem CID126500489
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide
SMILESCc1[nH]c2ccccc2c1CCN(CCO)Cc1ccc(CCC(=O)NO)cc1F
InChIInChI=1S/C23H28FN3O3/c1-16-19(20-4-2-3-5-22(20)25-16)10-11-27(12-13-28)15-18-8-6-17(14-21(18)24)7-9-23(29)26-30/h2-6,8,14,25,28,30H,7,9-13,15H2,1H3,(H,26,29)
InChIKeyXVPKFUQXWKTWFB-UHFFFAOYSA-N
XLogP3.09
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 138540718
2-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]ethanol
CID 12575442
methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
CID 71960369
N'-methyl-4-(2-methyl-1H-indol-3-yl)butanehydrazide
CID 116846510
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
N-[2-(3-fluorophenyl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31956483
amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 158618039
3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 115193047
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)acetamide
CID 55596607
4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butan-1-ol
CID 115217891
(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150300

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide?
The IUPAC name of 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide (CID 126500489) is 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide?
The canonical SMILES for 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide is Cc1[nH]c2ccccc2c1CCN(CCO)Cc1ccc(CCC(=O)NO)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide?
The InChIKey is XVPKFUQXWKTWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-16-19(20-4-2-3-5-22(20)25-16)10-11-27(12-13-28)15-18-8-6-17(14-21(18)24)7-9-23(29)26-30/h2-6,8,14,25,28,30H,7,9-13,15H2,1H3,(H,26,29).
What are the key properties of 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide?
3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide has a molecular weight of 413.49 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[2-hydroxyethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxypropanamide is sourced from PubChem (CID 126500489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).