3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid

C18H16N2O3 — CID 5086688

IUPAC3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(C/N=C/c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-23-13-8-6-12(7-9-13)10-19-11-15-14-4-2-3-5-16(14)20-17(15)18(21)22/h2-9,11,20H,10H2,1H3,(H,21,22)/b19-11+
InChIKeyZHDRZEUGDVUETP-YBFXNURJSA-N
MW308.34 g/mol
LogP3.49
Rot. Bonds5

About 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid

3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid (PubChem CID 5086688) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid
PubChem CID5086688
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(C/N=C/c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-23-13-8-6-12(7-9-13)10-19-11-15-14-4-2-3-5-16(14)20-17(15)18(21)22/h2-9,11,20H,10H2,1H3,(H,21,22)/b19-11+
InChIKeyZHDRZEUGDVUETP-YBFXNURJSA-N
XLogP3.49
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid (CID 5086688) is 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid is COc1ccc(C/N=C/c2c(C(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
The InChIKey is ZHDRZEUGDVUETP-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-13-8-6-12(7-9-13)10-19-11-15-14-4-2-3-5-16(14)20-17(15)18(21)22/h2-9,11,20H,10H2,1H3,(H,21,22)/b19-11+.
What are the key properties of 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyliminomethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 5086688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).