N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide

C18H16ClN3O3 — CID 110501483

IUPACN-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide
SMILESCCn1c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c2ccccc21
InChIInChI=1S/C18H16ClN3O3/c1-3-21-16-7-5-4-6-13(16)11(2)17(21)18(23)20-15-9-8-12(22(24)25)10-14(15)19/h4-10H,3H2,1-2H3,(H,20,23)
InChIKeyJIQLRDQWARHLMM-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.78
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide

N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide (PubChem CID 110501483) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide
PubChem CID110501483
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide
SMILESCCn1c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c2ccccc21
InChIInChI=1S/C18H16ClN3O3/c1-3-21-16-7-5-4-6-13(16)11(2)17(21)18(23)20-15-9-8-12(22(24)25)10-14(15)19/h4-10H,3H2,1-2H3,(H,20,23)
InChIKeyJIQLRDQWARHLMM-UHFFFAOYSA-N
XLogP4.78
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(1-ethyl-3-methylindole-2-carbonyl)amino]-2-methoxybenzoic acid
CID 110501497
N-(2-chloro-4-nitrophenyl)-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 30835316
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
3,5-dichloro-N-(2-chloro-4-nitrophenyl)-4-ethoxybenzamide
CID 2977495
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
6-chloro-N-(2-chloro-4-nitrophenyl)pyridine-2-carboxamide
CID 62234009
1-ethyl-3-methyl-N-(5-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501570
N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4591737
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide (CID 110501483) is N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide is CCn1c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c2ccccc21.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide?
The InChIKey is JIQLRDQWARHLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-3-21-16-7-5-4-6-13(16)11(2)17(21)18(23)20-15-9-8-12(22(24)25)10-14(15)19/h4-10H,3H2,1-2H3,(H,20,23).
What are the key properties of N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide?
N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-1-ethyl-3-methylindole-2-carboxamide is sourced from PubChem (CID 110501483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).