4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C28H23N3O3S — CID 58306529

IUPAC4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc(-c4nccs4)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O3S/c1-18(20-9-11-23(12-10-20)28(33)34)30-26(32)24-4-2-3-21-13-15-31(25(21)24)17-19-5-7-22(8-6-19)27-29-14-16-35-27/h2-16,18H,17H2,1H3,(H,30,32)(H,33,34)/t18-/m0/s1
InChIKeyWHSBMIDYFBOPIZ-SFHVURJKSA-N
MW481.58 g/mol
LogP6.00
Rot. Bonds7

About 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58306529) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58306529
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2ccn(Cc3ccc(-c4nccs4)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O3S/c1-18(20-9-11-23(12-10-20)28(33)34)30-26(32)24-4-2-3-21-13-15-31(25(21)24)17-19-5-7-22(8-6-19)27-29-14-16-35-27/h2-16,18H,17H2,1H3,(H,30,32)(H,33,34)/t18-/m0/s1
InChIKeyWHSBMIDYFBOPIZ-SFHVURJKSA-N
XLogP6.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 58306529) is 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(-c4nccs4)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WHSBMIDYFBOPIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-18(20-9-11-23(12-10-20)28(33)34)30-26(32)24-4-2-3-21-13-15-31(25(21)24)17-19-5-7-22(8-6-19)27-29-14-16-35-27/h2-16,18H,17H2,1H3,(H,30,32)(H,33,34)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 481.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58306529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).