4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide

C18H16ClN3O3 — CID 4080837

IUPAC4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide
SMILESCc1cc2ccccc2n1CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O3/c1-12-10-13-4-2-3-5-16(13)21(12)9-8-20-18(23)14-6-7-15(19)17(11-14)22(24)25/h2-7,10-11H,8-9H2,1H3,(H,20,23)
InChIKeyIDLULDNPGFWZEL-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.94
Rot. Bonds5

About 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide

4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide (PubChem CID 4080837) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide
PubChem CID4080837
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide
SMILESCc1cc2ccccc2n1CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN3O3/c1-12-10-13-4-2-3-5-16(13)21(12)9-8-20-18(23)14-6-7-15(19)17(11-14)22(24)25/h2-7,10-11H,8-9H2,1H3,(H,20,23)
InChIKeyIDLULDNPGFWZEL-UHFFFAOYSA-N
XLogP3.94
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

4-chloro-N-(2-indol-1-ylethyl)-3-nitrobenzamide
CID 4625007
4-tert-butyl-N-[2-(2-methylindol-1-yl)ethyl]benzamide
CID 3314807
1,3-dimethyl-N-[2-(2-methylindol-1-yl)ethyl]-2-oxobenzimidazole-5-carboxamide
CID 90680556
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-3-nitro-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
CID 90588939
N-[2-(2-methylindol-1-yl)ethyl]acetamide
CID 4287474
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide (CID 4080837) is 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide is Cc1cc2ccccc2n1CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide?
The InChIKey is IDLULDNPGFWZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-12-10-13-4-2-3-5-16(13)21(12)9-8-20-18(23)14-6-7-15(19)17(11-14)22(24)25/h2-7,10-11H,8-9H2,1H3,(H,20,23).
What are the key properties of 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide?
4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide has a molecular weight of 357.80 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-methylindol-1-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 4080837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).