3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C45H44N6O7 — CID 143947241

About 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 143947241) has the molecular formula C45H44N6O7 and a molecular weight of 780.88 g/mol. Its IUPAC name is 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 143947241
• Molecular Formula: C45H44N6O7
• Molecular Weight: 780.88 g/mol
• Exact Mass: 780.33
• IUPAC Name: 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: Cc1c[nH]c2ccccc12.O=C1CNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)N1
• InChI: InChI=1S/C36H35N5O7.C9H9N/c42-32-21-38-34(44)29(18-23-6-10-27(11-7-23)26-4-2-1-3-5-26)41-35(45)30(19-25-14-16-37-17-15-25)39-33(43)22-48-28-12-8-24(9-13-28)20-31(40-32)36(46)47;1-7-6-10-9-5-3-2-4-8(7)9/h1-17,29-31H,18-22H2,(H,38,44)(H,39,43)(H,40,42)(H,41,45)(H,46,47);2-6,10H,1H3/t29-,30+,31+;/m1./s1
• InChIKey: ZCLQAFDVYFKLRW-SWFYPIPWSA-N
• XLogP: 4.30
• TPSA: 191.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.88
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 143947241) is 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is Cc1c[nH]c2ccccc12.O=C1CNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)N1.

What is the InChIKey of 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is ZCLQAFDVYFKLRW-SWFYPIPWSA-N. The full InChI is InChI=1S/C36H35N5O7.C9H9N/c42-32-21-38-34(44)29(18-23-6-10-27(11-7-23)26-4-2-1-3-5-26)41-35(45)30(19-25-14-16-37-17-15-25)39-33(43)22-48-28-12-8-24(9-13-28)20-31(40-32)36(46)47;1-7-6-10-9-5-3-2-4-8(7)9/h1-17,29-31H,18-22H2,(H,38,44)(H,39,43)(H,40,42)(H,41,45)(H,46,47);2-6,10H,1H3/t29-,30+,31+;/m1./s1.

What are the key properties of 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 780.88 g/mol, XLogP of 4.30, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 143947241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).