4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

C33H25N3O4 — CID 176771784

IUPAC4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(Oc3ccccc3)c3ccn(Cc4ccc5cccnc5c4)c23)cc1
InChIInChI=1S/C33H25N3O4/c37-32(35-20-22-8-12-25(13-9-22)33(38)39)28-14-15-30(40-26-6-2-1-3-7-26)27-16-18-36(31(27)28)21-23-10-11-24-5-4-17-34-29(24)19-23/h1-19H,20-21H2,(H,35,37)(H,38,39)
InChIKeyZJZDFPBSFZDBTE-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.66
Rot. Bonds8

About 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771784) has the molecular formula C33H25N3O4 and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID176771784
Molecular FormulaC33H25N3O4
Molecular Weight527.58 g/mol
Exact Mass527.18
IUPAC Name4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc(Oc3ccccc3)c3ccn(Cc4ccc5cccnc5c4)c23)cc1
InChIInChI=1S/C33H25N3O4/c37-32(35-20-22-8-12-25(13-9-22)33(38)39)28-14-15-30(40-26-6-2-1-3-7-26)27-16-18-36(31(27)28)21-23-10-11-24-5-4-17-34-29(24)19-23/h1-19H,20-21H2,(H,35,37)(H,38,39)
InChIKeyZJZDFPBSFZDBTE-UHFFFAOYSA-N
XLogP6.66
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

1-(quinolin-7-ylmethyl)indole-7-carboxylic acid
CID 58306698
N-[[4-(phenoxymethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192187
4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
CID 176773199
4-[[[5-(3-dimethylphosphorylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771923
4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
N-[(4-phenylmethoxyphenyl)methyl]quinoline-6-carboxamide
CID 58387946
4-[[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771708
4-[[[5-(3-cyano-5-fluorophenyl)-1-[(3-fluoroquinolin-7-yl)methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176773040
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
4-[[[6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-e][1,3]benzoxazole-5-carbonyl]amino]methyl]benzoic acid
CID 176772329
N-benzyl-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-2-carboxamide
CID 67520391
4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 91108177

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 176771784) is 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc(Oc3ccccc3)c3ccn(Cc4ccc5cccnc5c4)c23)cc1.
What is the InChIKey of 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ZJZDFPBSFZDBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O4/c37-32(35-20-22-8-12-25(13-9-22)33(38)39)28-14-15-30(40-26-6-2-1-3-7-26)27-16-18-36(31(27)28)21-23-10-11-24-5-4-17-34-29(24)19-23/h1-19H,20-21H2,(H,35,37)(H,38,39).
What are the key properties of 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 527.58 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-phenoxy-1-(quinolin-7-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).