5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C37H47ClN6O11 — CID 58232709

About 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 58232709) has the molecular formula C37H47ClN6O11 and a molecular weight of 787.27 g/mol. Its IUPAC name is 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 58232709
• Molecular Formula: C37H47ClN6O11
• Molecular Weight: 787.27 g/mol
• Exact Mass: 786.30
• IUPAC Name: 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)cn2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C37H47ClN6O11/c1-55-28-8-9-30-29(20-28)26(21-44(30)36(52)25-4-6-27(38)7-5-25)19-32(45)39-10-2-3-31(37(53)54)43-17-15-41(23-34(48)49)13-11-40(22-33(46)47)12-14-42(16-18-43)24-35(50)51/h4-9,20-21,31H,2-3,10-19,22-24H2,1H3,(H,39,45)(H,46,47)(H,48,49)(H,50,51)(H,53,54)
• InChIKey: USQHYIJEYROTED-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 222.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.27
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 58232709) is 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is COc1ccc2c(c1)c(CC(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)cn2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is USQHYIJEYROTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN6O11/c1-55-28-8-9-30-29(20-28)26(21-44(30)36(52)25-4-6-27(38)7-5-25)19-32(45)39-10-2-3-31(37(53)54)43-17-15-41(23-34(48)49)13-11-40(22-33(46)47)12-14-42(16-18-43)24-35(50)51/h4-9,20-21,31H,2-3,10-19,22-24H2,1H3,(H,39,45)(H,46,47)(H,48,49)(H,50,51)(H,53,54).

What are the key properties of 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 787.27 g/mol, XLogP of 1.36, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 58232709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).