2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid

C27H25N3O7 — CID 66657549

About 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid

2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid (PubChem CID 66657549) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid
• PubChem CID: 66657549
• Molecular Formula: C27H25N3O7
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid
• SMILES: CCN(CC)c1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4ccc(C(=O)O)cn4)ccc32)cc1
• InChI: InChI=1S/C27H25N3O7/c1-3-29(4-2)17-6-8-18(9-7-17)30-21-11-10-19(37-23-12-5-16(15-28-23)26(33)34)13-20(21)25(27(35)36)22(30)14-24(31)32/h5-13,15H,3-4,14H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)
• InChIKey: WMOPUZWOLNYGNT-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 142.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid?

The IUPAC name of 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid (CID 66657549) is 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid.

What is the SMILES notation for 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid?

The canonical SMILES for 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid is CCN(CC)c1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4ccc(C(=O)O)cn4)ccc32)cc1.

What is the InChIKey of 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid?

The InChIKey is WMOPUZWOLNYGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-3-29(4-2)17-6-8-18(9-7-17)30-21-11-10-19(37-23-12-5-16(15-28-23)26(33)34)13-20(21)25(27(35)36)22(30)14-24(31)32/h5-13,15H,3-4,14H2,1-2H3,(H,31,32)(H,33,34)(H,35,36).

What are the key properties of 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid?

2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid has a molecular weight of 503.51 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethyl)-5-[(5-carboxy-2-pyridinyl)oxy]-1-[4-(diethylamino)phenyl]indole-3-carboxylic acid is sourced from PubChem (CID 66657549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).