1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid

C30H26N4O5 — CID 147356425

About 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid

1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid (PubChem CID 147356425) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid
• PubChem CID: 147356425
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(ccn2CC(=O)N2CCC(c3cnccc3Cn3ccc4cc(C(=O)O)ccc43)C2)c1
• InChI: InChI=1S/C30H26N4O5/c35-28(18-33-11-7-20-14-22(30(38)39)2-4-27(20)33)34-12-8-24(17-34)25-15-31-9-5-23(25)16-32-10-6-19-13-21(29(36)37)1-3-26(19)32/h1-7,9-11,13-15,24H,8,12,16-18H2,(H,36,37)(H,38,39)
• InChIKey: DGJZNKZTXFUCSL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid?

The IUPAC name of 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid (CID 147356425) is 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid.

What is the SMILES notation for 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid?

The canonical SMILES for 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(ccn2CC(=O)N2CCC(c3cnccc3Cn3ccc4cc(C(=O)O)ccc43)C2)c1.

What is the InChIKey of 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid?

The InChIKey is DGJZNKZTXFUCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c35-28(18-33-11-7-20-14-22(30(38)39)2-4-27(20)33)34-12-8-24(17-34)25-15-31-9-5-23(25)16-32-10-6-19-13-21(29(36)37)1-3-26(19)32/h1-7,9-11,13-15,24H,8,12,16-18H2,(H,36,37)(H,38,39).

What are the key properties of 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid?

1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid has a molecular weight of 522.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[1-[2-(5-carboxyindol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridinyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 147356425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).