3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid

C29H24Cl2N8O4 — CID 175282503

About 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid

3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175282503) has the molecular formula C29H24Cl2N8O4 and a molecular weight of 619.47 g/mol. Its IUPAC name is 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 175282503
• Molecular Formula: C29H24Cl2N8O4
• Molecular Weight: 619.47 g/mol
• Exact Mass: 618.13
• IUPAC Name: 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1[nH]c2ccc(NC[C@H](Cc3ccccc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2c1Cl
• InChI: InChI=1S/C29H24Cl2N8O4/c30-18-6-9-23(39-16-33-35-36-39)24(13-18)38-11-10-37(27(40)28(38)41)20(12-17-4-2-1-3-5-17)15-32-19-7-8-22-21(14-19)25(31)26(34-22)29(42)43/h1-9,13-14,16,20,32,34H,10-12,15H2,(H,42,43)/t20-/m0/s1
• InChIKey: FLGUSYQDLZZJHZ-FQEVSTJZSA-N
• XLogP: 4.05
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.47
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid (CID 175282503) is 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(NC[C@H](Cc3ccccc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2c1Cl.

What is the InChIKey of 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is FLGUSYQDLZZJHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H24Cl2N8O4/c30-18-6-9-23(39-16-33-35-36-39)24(13-18)38-11-10-37(27(40)28(38)41)20(12-17-4-2-1-3-5-17)15-32-19-7-8-22-21(14-19)25(31)26(34-22)29(42)43/h1-9,13-14,16,20,32,34H,10-12,15H2,(H,42,43)/t20-/m0/s1.

What are the key properties of 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid?

3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 619.47 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175282503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).