3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole

C25H19N3O3 — CID 155817172

IUPAC3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)CCO2
InChIInChI=1S/C25H19N3O3/c29-28(30)16-9-10-24-19(13-16)25(11-12-31-24,20-14-26-22-7-3-1-5-17(20)22)21-15-27-23-8-4-2-6-18(21)23/h1-10,13-15,26-27H,11-12H2
InChIKeyWSNRMNLZROEBNL-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.67
Rot. Bonds3

About 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole

3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole (PubChem CID 155817172) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole
PubChem CID155817172
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)CCO2
InChIInChI=1S/C25H19N3O3/c29-28(30)16-9-10-24-19(13-16)25(11-12-31-24,20-14-26-22-7-3-1-5-17(20)22)21-15-27-23-8-4-2-6-18(21)23/h1-10,13-15,26-27H,11-12H2
InChIKeyWSNRMNLZROEBNL-UHFFFAOYSA-N
XLogP5.67
TPSA83.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole?
The IUPAC name of 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole (CID 155817172) is 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole.
What is the SMILES notation for 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole?
The canonical SMILES for 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole is O=[N+]([O-])c1ccc2c(c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)CCO2.
What is the InChIKey of 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole?
The InChIKey is WSNRMNLZROEBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-28(30)16-9-10-24-19(13-16)25(11-12-31-24,20-14-26-22-7-3-1-5-17(20)22)21-15-27-23-8-4-2-6-18(21)23/h1-10,13-15,26-27H,11-12H2.
What are the key properties of 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole?
3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole has a molecular weight of 409.45 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-3-yl)-6-nitro-2,3-dihydrochromen-4-yl]-1H-indole is sourced from PubChem (CID 155817172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).