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

C26H23N3O3 — CID 23660675

IUPAC4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C#N)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23N3O3/c1-17(20-9-11-22(12-10-20)26(31)32)28-25(30)23-4-2-3-21-13-14-29(24(21)23)16-19-7-5-18(15-27)6-8-19/h2-12,17H,13-14,16H2,1H3,(H,28,30)(H,31,32)/t17-/m0/s1
InChIKeyWZKIYFGTKZELEI-KRWDZBQOSA-N
MW425.49 g/mol
LogP4.31
Rot. Bonds6

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

4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 23660675) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID23660675
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C#N)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23N3O3/c1-17(20-9-11-22(12-10-20)26(31)32)28-25(30)23-4-2-3-21-13-14-29(24(21)23)16-19-7-5-18(15-27)6-8-19/h2-12,17H,13-14,16H2,1H3,(H,28,30)(H,31,32)/t17-/m0/s1
InChIKeyWZKIYFGTKZELEI-KRWDZBQOSA-N
XLogP4.31
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 23660675) is 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C#N)cc1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WZKIYFGTKZELEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-17(20-9-11-22(12-10-20)26(31)32)28-25(30)23-4-2-3-21-13-14-29(24(21)23)16-19-7-5-18(15-27)6-8-19/h2-12,17H,13-14,16H2,1H3,(H,28,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 425.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(4-cyanophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23660675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).