4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C21H21ClN4O3 — CID 30146293

IUPAC4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H21ClN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-12,18,23H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyDYIFHCXSKFTXTG-SFHVURJKSA-N
MW412.88 g/mol
LogP3.04
Rot. Bonds5

About 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 30146293) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID30146293
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H21ClN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-12,18,23H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyDYIFHCXSKFTXTG-SFHVURJKSA-N
XLogP3.04
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39950270
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78804961
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
CID 30455774
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9066538
N'-acetyl-1H-indole-3-carbohydrazide
CID 4271892
4-chloro-N-[(2R)-3-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 52521357
4-tert-butyl-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5114378
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
N-(4-methylpentan-2-yl)-1H-indole-3-carboxamide
CID 43582090
N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 30146293) is 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DYIFHCXSKFTXTG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-12,18,23H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 412.88 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 30146293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).