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

C25H22Cl2N2O3 — CID 23661189

IUPAC4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)c(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-15(17-6-8-19(9-7-17)25(31)32)28-24(30)20-4-2-3-18-11-12-29(23(18)20)14-16-5-10-21(26)22(27)13-16/h2-10,13,15H,11-12,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
InChIKeyBTTMVKPFWSRLTA-HNNXBMFYSA-N
MW469.37 g/mol
LogP5.75
Rot. Bonds6

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

4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 23661189) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID23661189
Molecular FormulaC25H22Cl2N2O3
Molecular Weight469.37 g/mol
Exact Mass468.10
IUPAC Name4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)c(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-15(17-6-8-19(9-7-17)25(31)32)28-24(30)20-4-2-3-18-11-12-29(23(18)20)14-16-5-10-21(26)22(27)13-16/h2-10,13,15H,11-12,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
InChIKeyBTTMVKPFWSRLTA-HNNXBMFYSA-N
XLogP5.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.75
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-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 23661189) is 4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)c(Cl)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BTTMVKPFWSRLTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-15(17-6-8-19(9-7-17)25(31)32)28-24(30)20-4-2-3-18-11-12-29(23(18)20)14-16-5-10-21(26)22(27)13-16/h2-10,13,15H,11-12,14H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 469.37 g/mol, XLogP of 5.75, 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-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 23661189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).