N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide

C21H16ClN5O3 — CID 91564104

IUPACN'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
SMILESCC(O)C(C(=O)NNC(=O)c1ccc(C#N)cc1)n1ccc2c(Cl)c(C#N)ccc21
InChIInChI=1S/C21H16ClN5O3/c1-12(28)19(27-9-8-16-17(27)7-6-15(11-24)18(16)22)21(30)26-25-20(29)14-4-2-13(10-23)3-5-14/h2-9,12,19,28H,1H3,(H,25,29)(H,26,30)
InChIKeyXKNITGQJRXCKJH-UHFFFAOYSA-N
MW421.84 g/mol
LogP2.42
Rot. Bonds4

About N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide

N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide (PubChem CID 91564104) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
PubChem CID91564104
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC NameN'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
SMILESCC(O)C(C(=O)NNC(=O)c1ccc(C#N)cc1)n1ccc2c(Cl)c(C#N)ccc21
InChIInChI=1S/C21H16ClN5O3/c1-12(28)19(27-9-8-16-17(27)7-6-15(11-24)18(16)22)21(30)26-25-20(29)14-4-2-13(10-23)3-5-14/h2-9,12,19,28H,1H3,(H,25,29)(H,26,30)
InChIKeyXKNITGQJRXCKJH-UHFFFAOYSA-N
XLogP2.42
TPSA130.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
N'-[1-(4-cyanophenyl)ethenyl]-4-fluorobenzohydrazide
CID 2588432
4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide
CID 70671857
N'-[1-(4-cyanophenyl)ethenyl]pyridine-4-carbohydrazide
CID 2379623
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N'-[2-(4-cyanophenoxy)propanoyl]-4-ethylbenzohydrazide
CID 78780605
4-cyano-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 7760973
azane;(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide
CID 161285709
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide?
The IUPAC name of N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide (CID 91564104) is N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide.
What is the SMILES notation for N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide?
The canonical SMILES for N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide is CC(O)C(C(=O)NNC(=O)c1ccc(C#N)cc1)n1ccc2c(Cl)c(C#N)ccc21.
What is the InChIKey of N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide?
The InChIKey is XKNITGQJRXCKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c1-12(28)19(27-9-8-16-17(27)7-6-15(11-24)18(16)22)21(30)26-25-20(29)14-4-2-13(10-23)3-5-14/h2-9,12,19,28H,1H3,(H,25,29)(H,26,30).
What are the key properties of N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide?
N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide has a molecular weight of 421.84 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide is sourced from PubChem (CID 91564104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).