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

C20H21N3O5 — CID 17271828

IUPAC4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2c[nH]c3ccc(C)cc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5/c1-12-4-5-16-14(8-12)13(11-22-16)6-7-21-20(24)15-9-18(27-2)19(28-3)10-17(15)23(25)26/h4-5,8-11,22H,6-7H2,1-3H3,(H,21,24)
InChIKeyFDZHCSLKKQYLQL-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.37
Rot. Bonds7

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

4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide (PubChem CID 17271828) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide
PubChem CID17271828
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2c[nH]c3ccc(C)cc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5/c1-12-4-5-16-14(8-12)13(11-22-16)6-7-21-20(24)15-9-18(27-2)19(28-3)10-17(15)23(25)26/h4-5,8-11,22H,6-7H2,1-3H3,(H,21,24)
InChIKeyFDZHCSLKKQYLQL-UHFFFAOYSA-N
XLogP3.37
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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
2,6-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271734
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 2038867
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-methylbenzamide
CID 17433152
2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17271899
N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 17403987
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
2-chloro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17339304
N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90558356
3,4-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 2988177

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide (CID 17271828) is 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide is COc1cc(C(=O)NCCc2c[nH]c3ccc(C)cc23)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide?
The InChIKey is FDZHCSLKKQYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-4-5-16-14(8-12)13(11-22-16)6-7-21-20(24)15-9-18(27-2)19(28-3)10-17(15)23(25)26/h4-5,8-11,22H,6-7H2,1-3H3,(H,21,24).
What are the key properties of 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide?
4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide has a molecular weight of 383.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 17271828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).