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

C18H17N3O4 — CID 792934

IUPACN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C18H17N3O4/c1-25-15-6-7-17-16(10-15)13(11-20-17)8-9-19-18(22)12-2-4-14(5-3-12)21(23)24/h2-7,10-11,20H,8-9H2,1H3,(H,19,22)
InChIKeyXFQADNIFKHSLBA-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.06
Rot. Bonds6

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

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide (PubChem CID 792934) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide
PubChem CID792934
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C18H17N3O4/c1-25-15-6-7-17-16(10-15)13(11-20-17)8-9-19-18(22)12-2-4-14(5-3-12)21(23)24/h2-7,10-11,20H,8-9H2,1H3,(H,19,22)
InChIKeyXFQADNIFKHSLBA-UHFFFAOYSA-N
XLogP3.06
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide (CID 792934) is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide is COc1ccc2[nH]cc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
The InChIKey is XFQADNIFKHSLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-25-15-6-7-17-16(10-15)13(11-20-17)8-9-19-18(22)12-2-4-14(5-3-12)21(23)24/h2-7,10-11,20H,8-9H2,1H3,(H,19,22).
What are the key properties of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide?
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide has a molecular weight of 339.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 792934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).