3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid

C18H13N3O4 — CID 166517326

IUPAC3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(Cc3c[nH]c4cc([N+](=O)[O-])ccc34)c2c1
InChIInChI=1S/C18H13N3O4/c22-18(23)10-1-4-16-15(6-10)12(9-19-16)5-11-8-20-17-7-13(21(24)25)2-3-14(11)17/h1-4,6-9,19-20H,5H2,(H,22,23)
InChIKeyDPWMIWURYLMNSW-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.85
Rot. Bonds4

About 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid

3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid (PubChem CID 166517326) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
PubChem CID166517326
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(Cc3c[nH]c4cc([N+](=O)[O-])ccc34)c2c1
InChIInChI=1S/C18H13N3O4/c22-18(23)10-1-4-16-15(6-10)12(9-19-16)5-11-8-20-17-7-13(21(24)25)2-3-14(11)17/h1-4,6-9,19-20H,5H2,(H,22,23)
InChIKeyDPWMIWURYLMNSW-UHFFFAOYSA-N
XLogP3.85
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.85
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 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid (CID 166517326) is 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4cc([N+](=O)[O-])ccc34)c2c1.
What is the InChIKey of 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
The InChIKey is DPWMIWURYLMNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-18(23)10-1-4-16-15(6-10)12(9-19-16)5-11-8-20-17-7-13(21(24)25)2-3-14(11)17/h1-4,6-9,19-20H,5H2,(H,22,23).
What are the key properties of 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid has a molecular weight of 335.32 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 166517326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).