N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide

C19H15ClN4O4 — CID 90511872

IUPACN-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CN(C(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C19H15ClN4O4/c20-15-6-5-12(7-17(15)24(27)28)22-18(25)11-9-23(10-11)19(26)14-8-21-16-4-2-1-3-13(14)16/h1-8,11,21H,9-10H2,(H,22,25)
InChIKeyMUPWTCANQLCCKB-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.44
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide

N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide (PubChem CID 90511872) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
PubChem CID90511872
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CN(C(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C19H15ClN4O4/c20-15-6-5-12(7-17(15)24(27)28)22-18(25)11-9-23(10-11)19(26)14-8-21-16-4-2-1-3-13(14)16/h1-8,11,21H,9-10H2,(H,22,25)
InChIKeyMUPWTCANQLCCKB-UHFFFAOYSA-N
XLogP3.44
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)phenyl]-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511783
N-(3-chloro-2-methylphenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511828
1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
CID 71300283
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide
CID 90511952
(3R)-N-(4-chloro-3-nitrophenyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1331284
N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224058
N-(4-chloro-3-nitrophenyl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 134048458
trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903153
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
(3,5-dimethylpiperidin-1-yl)-[1-(1H-indole-3-carbonyl)azetidin-3-yl]methanone
CID 90511665
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1H-indol-3-yl)methanone
CID 66210625
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 4856745

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide (CID 90511872) is N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CN(C(=O)c2c[nH]c3ccccc23)C1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide?
The InChIKey is MUPWTCANQLCCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c20-15-6-5-12(7-17(15)24(27)28)22-18(25)11-9-23(10-11)19(26)14-8-21-16-4-2-1-3-13(14)16/h1-8,11,21H,9-10H2,(H,22,25).
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide?
N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide has a molecular weight of 398.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-1-(1H-indole-3-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 90511872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).