(3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione

C33H33ClN4O3 — CID 155537771

About (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione

(3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (PubChem CID 155537771) has the molecular formula C33H33ClN4O3 and a molecular weight of 569.11 g/mol. Its IUPAC name is (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.

Molecular Properties

• Compound Name: (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
• PubChem CID: 155537771
• Molecular Formula: C33H33ClN4O3
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.22
• IUPAC Name: (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione
• SMILES: C[C@H]1/C=C/CC(=O)N[C@H](c2ccc(Cl)cc2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1
• InChI: InChI=1S/C33H33ClN4O3/c1-21-8-7-13-30(39)36-28(22-14-16-25(34)17-15-22)19-31(40)37-29(18-24-20-35-27-12-6-5-11-26(24)27)33(41)38-32(21)23-9-3-2-4-10-23/h2-12,14-17,20-21,28-29,32,35H,13,18-19H2,1H3,(H,36,39)(H,37,40)(H,38,41)/b8-7+/t21-,28-,29-,32+/m0/s1
• InChIKey: RPPKOWVZDYCIDY-ATZCZCKNSA-N
• XLogP: 5.55
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?

The IUPAC name of (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione (CID 155537771) is (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione.

What is the SMILES notation for (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?

The canonical SMILES for (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione is C[C@H]1/C=C/CC(=O)N[C@H](c2ccc(Cl)cc2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1.

What is the InChIKey of (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?

The InChIKey is RPPKOWVZDYCIDY-ATZCZCKNSA-N. The full InChI is InChI=1S/C33H33ClN4O3/c1-21-8-7-13-30(39)36-28(22-14-16-25(34)17-15-22)19-31(40)37-29(18-24-20-35-27-12-6-5-11-26(24)27)33(41)38-32(21)23-9-3-2-4-10-23/h2-12,14-17,20-21,28-29,32,35H,13,18-19H2,1H3,(H,36,39)(H,37,40)(H,38,41)/b8-7+/t21-,28-,29-,32+/m0/s1.

What are the key properties of (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione?

(3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione has a molecular weight of 569.11 g/mol, XLogP of 5.55, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,11E,13S,14R)-7-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-13-methyl-14-phenyl-1,4,8-triazacyclotetradec-11-ene-2,5,9-trione is sourced from PubChem (CID 155537771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).