3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C27H25FN4O3 — CID 164964489

About 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 164964489) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 164964489
• Molecular Formula: C27H25FN4O3
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.19
• IUPAC Name: 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• SMILES: Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(N)=O)c2c1
• InChI: InChI=1S/C27H25FN4O3/c1-13(2)23-24(18-8-14(3)9-21-17(18)5-7-32(21)12-22(29)33)26(27(34)35)31-25(23)19-10-15(28)11-20-16(19)4-6-30-20/h4-11,13,30-31H,12H2,1-3H3,(H2,29,33)(H,34,35)
• InChIKey: SFVZXZMVFQUSBW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 116.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 164964489) is 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(N)=O)c2c1.

What is the InChIKey of 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The InChIKey is SFVZXZMVFQUSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-13(2)23-24(18-8-14(3)9-21-17(18)5-7-32(21)12-22(29)33)26(27(34)35)31-25(23)19-10-15(28)11-20-16(19)4-6-30-20/h4-11,13,30-31H,12H2,1-3H3,(H2,29,33)(H,34,35).

What are the key properties of 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 5.54, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-amino-2-oxoethyl)-6-methylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164964489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).