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

C26H23ClN2O3 — CID 24765766

IUPAC4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cn(Cc2cccc(Cl)c2)c2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)cccc12
InChIInChI=1S/C26H23ClN2O3/c1-16-14-29(15-18-5-3-6-21(27)13-18)24-22(16)7-4-8-23(24)25(30)28-17(2)19-9-11-20(12-10-19)26(31)32/h3-14,17H,15H2,1-2H3,(H,28,30)(H,31,32)/t17-/m0/s1
InChIKeyXTRLBRLYAATAGR-KRWDZBQOSA-N
MW446.93 g/mol
LogP5.84
Rot. Bonds6

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

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 24765766) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID24765766
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cn(Cc2cccc(Cl)c2)c2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)cccc12
InChIInChI=1S/C26H23ClN2O3/c1-16-14-29(15-18-5-3-6-21(27)13-18)24-22(16)7-4-8-23(24)25(30)28-17(2)19-9-11-20(12-10-19)26(31)32/h3-14,17H,15H2,1-2H3,(H,28,30)(H,31,32)/t17-/m0/s1
InChIKeyXTRLBRLYAATAGR-KRWDZBQOSA-N
XLogP5.84
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.84
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]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid (CID 24765766) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid is Cc1cn(Cc2cccc(Cl)c2)c2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)cccc12.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is XTRLBRLYAATAGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-16-14-29(15-18-5-3-6-21(27)13-18)24-22(16)7-4-8-23(24)25(30)28-17(2)19-9-11-20(12-10-19)26(31)32/h3-14,17H,15H2,1-2H3,(H,28,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 446.93 g/mol, XLogP of 5.84, 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]-3-methylindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 24765766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).