2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid

C30H29N5O5 — CID 137215836

About 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid

2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid (PubChem CID 137215836) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
• PubChem CID: 137215836
• Molecular Formula: C30H29N5O5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
• SMILES: Cc1cc2c(/C(=N/c3ccc(C(=O)NCCN4CCNC(=O)C4)cc3)c3ccccc3)c(O)[nH]c2cc1C(=O)O
• InChI: InChI=1S/C30H29N5O5/c1-18-15-23-24(16-22(18)30(39)40)34-29(38)26(23)27(19-5-3-2-4-6-19)33-21-9-7-20(8-10-21)28(37)32-12-14-35-13-11-31-25(36)17-35/h2-10,15-16,34,38H,11-14,17H2,1H3,(H,31,36)(H,32,37)(H,39,40)/b33-27+
• InChIKey: NROPUFMAMNHWLI-MUGXBBEHSA-N
• XLogP: 3.21
• TPSA: 147.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?

The IUPAC name of 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid (CID 137215836) is 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid.

What is the SMILES notation for 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?

The canonical SMILES for 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid is Cc1cc2c(/C(=N/c3ccc(C(=O)NCCN4CCNC(=O)C4)cc3)c3ccccc3)c(O)[nH]c2cc1C(=O)O.

What is the InChIKey of 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?

The InChIKey is NROPUFMAMNHWLI-MUGXBBEHSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-18-15-23-24(16-22(18)30(39)40)34-29(38)26(23)27(19-5-3-2-4-6-19)33-21-9-7-20(8-10-21)28(37)32-12-14-35-13-11-31-25(36)17-35/h2-10,15-16,34,38H,11-14,17H2,1H3,(H,31,36)(H,32,37)(H,39,40)/b33-27+.

What are the key properties of 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid?

2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of 3.21, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 137215836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).