5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid

C27H27FN4O4S — CID 153319414

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 153319414) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 153319414
• Molecular Formula: C27H27FN4O4S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.17
• IUPAC Name: 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCNCS(=O)O
• InChI: InChI=1S/C27H27FN4O4S/c1-15(2)23-24(19-4-3-5-22-18(19)7-10-32(22)11-9-29-14-37(35)36)26(27(33)34)31-25(23)20-12-16(28)13-21-17(20)6-8-30-21/h3-8,10,12-13,15,29-31H,9,11,14H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: JGDQPFQBKDCYSI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 123.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 153319414) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid.

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

The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2c1ccn2CCNCS(=O)O.

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

The InChIKey is JGDQPFQBKDCYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-15(2)23-24(19-4-3-5-22-18(19)7-10-32(22)11-9-29-14-37(35)36)26(27(33)34)31-25(23)20-12-16(28)13-21-17(20)6-8-30-21/h3-8,10,12-13,15,29-31H,9,11,14H2,1-2H3,(H,33,34)(H,35,36).

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

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 522.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[1-[2-(sulfinomethylamino)ethyl]indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 153319414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).