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

C25H23ClN2O3 — CID 23634376

IUPAC4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1cccc(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-11,14,16H,12-13,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyHMNKRXBHSQMFBU-INIZCTEOSA-N
MW434.92 g/mol
LogP5.09
Rot. Bonds6

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

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 23634376) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID23634376
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1cccc(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-11,14,16H,12-13,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyHMNKRXBHSQMFBU-INIZCTEOSA-N
XLogP5.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 23634376) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(Cl)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HMNKRXBHSQMFBU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-16(18-8-10-20(11-9-18)25(30)31)27-24(29)22-7-3-5-19-12-13-28(23(19)22)15-17-4-2-6-21(26)14-17/h2-11,14,16H,12-13,15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 434.92 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23634376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).