4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid

C34H28N4O3 — CID 176771933

IUPAC4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccccc2)cc2cnn([C@@H](C)c3cnc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C34H28N4O3/c1-21(23-12-14-25(15-13-23)34(40)41)37-33(39)30-18-27(24-8-4-3-5-9-24)17-29-20-36-38(32(29)30)22(2)28-16-26-10-6-7-11-31(26)35-19-28/h3-22H,1-2H3,(H,37,39)(H,40,41)/t21-,22-/m0/s1
InChIKeyMYKGEWWAZXIQBO-VXKWHMMOSA-N
MW540.62 g/mol
LogP7.05
Rot. Bonds7

About 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771933) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID176771933
Molecular FormulaC34H28N4O3
Molecular Weight540.62 g/mol
Exact Mass540.22
IUPAC Name4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccccc2)cc2cnn([C@@H](C)c3cnc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C34H28N4O3/c1-21(23-12-14-25(15-13-23)34(40)41)37-33(39)30-18-27(24-8-4-3-5-9-24)17-29-20-36-38(32(29)30)22(2)28-16-26-10-6-7-11-31(26)35-19-28/h3-22H,1-2H3,(H,37,39)(H,40,41)/t21-,22-/m0/s1
InChIKeyMYKGEWWAZXIQBO-VXKWHMMOSA-N
XLogP7.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[(1R)-1-naphthalen-2-ylethyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771185
4-[(1S)-1-[[6-phenyl-3-(quinolin-6-ylmethyl)triazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176771537
4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773073
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
N-[(1S)-1-(4-methylphenyl)ethyl]-3-quinolin-3-ylbenzamide
CID 92883224
N-[(1R)-1-(4-methylphenyl)ethyl]-3-quinolin-3-ylbenzamide
CID 92883223
4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
CID 176772508
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306765
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid (CID 176771933) is 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2cnn([C@@H](C)c3cnc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is MYKGEWWAZXIQBO-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-21(23-12-14-25(15-13-23)34(40)41)37-33(39)30-18-27(24-8-4-3-5-9-24)17-29-20-36-38(32(29)30)22(2)28-16-26-10-6-7-11-31(26)35-19-28/h3-22H,1-2H3,(H,37,39)(H,40,41)/t21-,22-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 540.62 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-phenyl-1-[(1S)-1-quinolin-3-ylethyl]indazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).