3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole

C18H15N3O2 — CID 91827688

IUPAC3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C18H15N3O2/c22-21(23)14-7-8-16-13(11-20-18(16)9-14)6-5-12-10-19-17-4-2-1-3-15(12)17/h1-4,7-11,19-20H,5-6H2
InChIKeyVSWDTAUHSHNDKE-UHFFFAOYSA-N
MW305.34 g/mol
LogP4.34
Rot. Bonds4

About 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole

3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole (PubChem CID 91827688) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole.

Molecular Properties

Compound Name3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole
PubChem CID91827688
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C18H15N3O2/c22-21(23)14-7-8-16-13(11-20-18(16)9-14)6-5-12-10-19-17-4-2-1-3-15(12)17/h1-4,7-11,19-20H,5-6H2
InChIKeyVSWDTAUHSHNDKE-UHFFFAOYSA-N
XLogP4.34
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole?
The IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole (CID 91827688) is 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole.
What is the SMILES notation for 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole?
The canonical SMILES for 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole is O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1.
What is the InChIKey of 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole?
The InChIKey is VSWDTAUHSHNDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c22-21(23)14-7-8-16-13(11-20-18(16)9-14)6-5-12-10-19-17-4-2-1-3-15(12)17/h1-4,7-11,19-20H,5-6H2.
What are the key properties of 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole?
3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole has a molecular weight of 305.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-yl)ethyl]-6-nitro-1H-indole is sourced from PubChem (CID 91827688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).