2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid

C26H25ClN4O7 — CID 143546059

About 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid

2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid (PubChem CID 143546059) has the molecular formula C26H25ClN4O7 and a molecular weight of 540.96 g/mol. Its IUPAC name is 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid
• PubChem CID: 143546059
• Molecular Formula: C26H25ClN4O7
• Molecular Weight: 540.96 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid
• SMILES: COc1ccc2c(c1)c(CC(=O)NCC(=O)NCC(=O)/C=N/CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H25ClN4O7/c1-15-20(10-23(33)30-13-24(34)29-12-18(32)11-28-14-25(35)36)21-9-19(38-2)7-8-22(21)31(15)26(37)16-3-5-17(27)6-4-16/h3-9,11H,10,12-14H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/b28-11+
• InChIKey: CWCKCVKPHPDBLA-IPBVOBEMSA-N
• XLogP: 1.80
• TPSA: 156.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.96
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid?

The IUPAC name of 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid (CID 143546059) is 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid?

The canonical SMILES for 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid is COc1ccc2c(c1)c(CC(=O)NCC(=O)NCC(=O)/C=N/CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid?

The InChIKey is CWCKCVKPHPDBLA-IPBVOBEMSA-N. The full InChI is InChI=1S/C26H25ClN4O7/c1-15-20(10-23(33)30-13-24(34)29-12-18(32)11-28-14-25(35)36)21-9-19(38-2)7-8-22(21)31(15)26(37)16-3-5-17(27)6-4-16/h3-9,11H,10,12-14H2,1-2H3,(H,29,34)(H,30,33)(H,35,36)/b28-11+.

What are the key properties of 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid?

2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid has a molecular weight of 540.96 g/mol, XLogP of 1.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-2-oxopropylidene]amino]acetic acid is sourced from PubChem (CID 143546059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).