4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

C23H18N2O7 — CID 70458811

IUPAC4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESNCC(N)c1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H18N2O7/c24-9-16(25)19-12(21(28)29)3-6-15-20(19)22(30)32-23(15)13-4-1-10(26)7-17(13)31-18-8-11(27)2-5-14(18)23/h1-8,16,26-27H,9,24-25H2,(H,28,29)
InChIKeyZEXQBMJNGCLNNH-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.32
Rot. Bonds3

About 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (PubChem CID 70458811) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PubChem CID70458811
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESNCC(N)c1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H18N2O7/c24-9-16(25)19-12(21(28)29)3-6-15-20(19)22(30)32-23(15)13-4-1-10(26)7-17(13)31-18-8-11(27)2-5-14(18)23/h1-8,16,26-27H,9,24-25H2,(H,28,29)
InChIKeyZEXQBMJNGCLNNH-UHFFFAOYSA-N
XLogP2.32
TPSA165.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (CID 70458811) is 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is NCC(N)c1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The InChIKey is ZEXQBMJNGCLNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7/c24-9-16(25)19-12(21(28)29)3-6-15-20(19)22(30)32-23(15)13-4-1-10(26)7-17(13)31-18-8-11(27)2-5-14(18)23/h1-8,16,26-27H,9,24-25H2,(H,28,29).
What are the key properties of 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid has a molecular weight of 434.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 70458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).