2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole

C18H15N3O4 — CID 70295344

IUPAC2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole
SMILESO=C(O)Cc1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccc2[nH]ccc12
InChIInChI=1S/C10H9NO2.C8H6N2O2/c12-10(13)6-7-1-2-9-8(5-7)3-4-11-9;11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,11H,6H2,(H,12,13);1-5,9H
InChIKeyYFDODEJGZWDIKZ-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.87
Rot. Bonds3

About 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole

2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole (PubChem CID 70295344) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole.

Molecular Properties

Compound Name2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole
PubChem CID70295344
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole
SMILESO=C(O)Cc1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccc2[nH]ccc12
InChIInChI=1S/C10H9NO2.C8H6N2O2/c12-10(13)6-7-1-2-9-8(5-7)3-4-11-9;11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,11H,6H2,(H,12,13);1-5,9H
InChIKeyYFDODEJGZWDIKZ-UHFFFAOYSA-N
XLogP3.87
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.87
H-Bond Donors ≤ 53
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 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole?
The IUPAC name of 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole (CID 70295344) is 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole.
What is the SMILES notation for 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole?
The canonical SMILES for 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole is O=C(O)Cc1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccc2[nH]ccc12.
What is the InChIKey of 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole?
The InChIKey is YFDODEJGZWDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C8H6N2O2/c12-10(13)6-7-1-2-9-8(5-7)3-4-11-9;11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,11H,6H2,(H,12,13);1-5,9H.
What are the key properties of 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole?
2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole has a molecular weight of 337.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)acetic acid;4-nitro-1H-indole is sourced from PubChem (CID 70295344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).