2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide

C20H19N3O5 — CID 166412623

IUPAC2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCCC2(O)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C20H19N3O5/c1-2-17(25)22-12-7-8-16(24)13(11-12)18(26)21-10-9-20(28)14-5-3-4-6-15(14)23-19(20)27/h2-8,11,24,28H,1,9-10H2,(H,21,26)(H,22,25)(H,23,27)
InChIKeyOZFFTBDEFJGPLT-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.48
Rot. Bonds6

About 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide

2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide (PubChem CID 166412623) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide
PubChem CID166412623
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCCC2(O)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C20H19N3O5/c1-2-17(25)22-12-7-8-16(24)13(11-12)18(26)21-10-9-20(28)14-5-3-4-6-15(14)23-19(20)27/h2-8,11,24,28H,1,9-10H2,(H,21,26)(H,22,25)(H,23,27)
InChIKeyOZFFTBDEFJGPLT-UHFFFAOYSA-N
XLogP1.48
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide
CID 166408652
2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide
CID 166410931
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412408
N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412477
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
CID 14903574
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412586
N-cyclopentyl-N-ethyl-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 167861171
N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
CID 167906502
tert-butyl N-[2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)ethyl]carbamate
CID 168996714
N-[4-hydroxy-3-(1-oxo-2,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166415889
N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-(prop-2-enoylamino)benzamide
CID 166410658
2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide
CID 167790768

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
The IUPAC name of 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide (CID 166412623) is 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)NCCC2(O)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
The InChIKey is OZFFTBDEFJGPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-2-17(25)22-12-7-8-16(24)13(11-12)18(26)21-10-9-20(28)14-5-3-4-6-15(14)23-19(20)27/h2-8,11,24,28H,1,9-10H2,(H,21,26)(H,22,25)(H,23,27).
What are the key properties of 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide has a molecular weight of 381.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).