N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide

C18H17N3O3 — CID 2038867

IUPACN-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide
SMILESCc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C18H17N3O3/c1-12-2-7-17-16(10-12)14(11-20-17)8-9-19-18(22)13-3-5-15(6-4-13)21(23)24/h2-7,10-11,20H,8-9H2,1H3,(H,19,22)
InChIKeyVHEKBKZVGIIXOM-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide

N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide (PubChem CID 2038867) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide
PubChem CID2038867
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide
SMILESCc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C18H17N3O3/c1-12-2-7-17-16(10-12)14(11-20-17)8-9-19-18(22)13-3-5-15(6-4-13)21(23)24/h2-7,10-11,20H,8-9H2,1H3,(H,19,22)
InChIKeyVHEKBKZVGIIXOM-UHFFFAOYSA-N
XLogP3.36
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271828
2-chloro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17339304
2,6-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271734
2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17271899
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 71994371
4-acetamido-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 17271798
[4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 2987344
2-ethyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]hexanamide
CID 17271853
2,4-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271778
5-chloro-2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 2988910

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide (CID 2038867) is N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide is Cc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
The InChIKey is VHEKBKZVGIIXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-2-7-17-16(10-12)14(11-20-17)8-9-19-18(22)13-3-5-15(6-4-13)21(23)24/h2-7,10-11,20H,8-9H2,1H3,(H,19,22).
What are the key properties of N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide has a molecular weight of 323.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 2038867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).