4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

C26H25N3O4 — CID 23661017

About 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 23661017) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 23661017
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(N)=O)cc1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H25N3O4/c1-16(18-9-11-21(12-10-18)26(32)33)28-25(31)22-4-2-3-19-13-14-29(23(19)22)15-17-5-7-20(8-6-17)24(27)30/h2-12,16H,13-15H2,1H3,(H2,27,30)(H,28,31)(H,32,33)/t16-/m0/s1
• InChIKey: GRILWJKCWPYXRU-INIZCTEOSA-N
• XLogP: 3.54
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 23661017) is 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(N)=O)cc1)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is GRILWJKCWPYXRU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16(18-9-11-21(12-10-18)26(32)33)28-25(31)22-4-2-3-19-13-14-29(23(19)22)15-17-5-7-20(8-6-17)24(27)30/h2-12,16H,13-15H2,1H3,(H2,27,30)(H,28,31)(H,32,33)/t16-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23661017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).