4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

C27H20FN3O3 — CID 58306479

IUPAC4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(F)cc3ccn(Cc4ccc5ccccc5n4)c23)cc1
InChIInChI=1S/C27H20FN3O3/c28-21-13-20-11-12-31(16-22-10-9-18-3-1-2-4-24(18)30-22)25(20)23(14-21)26(32)29-15-17-5-7-19(8-6-17)27(33)34/h1-14H,15-16H2,(H,29,32)(H,33,34)
InChIKeyFQXDLXBPRJGCBZ-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.01
Rot. Bonds6

About 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 58306479) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
PubChem CID58306479
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(F)cc3ccn(Cc4ccc5ccccc5n4)c23)cc1
InChIInChI=1S/C27H20FN3O3/c28-21-13-20-11-12-31(16-22-10-9-18-3-1-2-4-24(18)30-22)25(20)23(14-21)26(32)29-15-17-5-7-19(8-6-17)27(33)34/h1-14H,15-16H2,(H,29,32)(H,33,34)
InChIKeyFQXDLXBPRJGCBZ-UHFFFAOYSA-N
XLogP5.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid (CID 58306479) is 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(F)cc3ccn(Cc4ccc5ccccc5n4)c23)cc1.
What is the InChIKey of 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FQXDLXBPRJGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-21-13-20-11-12-31(16-22-10-9-18-3-1-2-4-24(18)30-22)25(20)23(14-21)26(32)29-15-17-5-7-19(8-6-17)27(33)34/h1-14H,15-16H2,(H,29,32)(H,33,34).
What are the key properties of 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 453.47 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-fluoro-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58306479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).