4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid

C24H18ClFN2O3 — CID 58306675

IUPAC4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)c(F)c1
InChIInChI=1S/C24H18ClFN2O3/c25-19-8-4-15(5-9-19)14-28-11-10-16-2-1-3-20(22(16)28)23(29)27-13-18-7-6-17(24(30)31)12-21(18)26/h1-12H,13-14H2,(H,27,29)(H,30,31)
InChIKeyXCEUPEQDCABTBH-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.11
Rot. Bonds6

About 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid

4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid (PubChem CID 58306675) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid
PubChem CID58306675
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)c(F)c1
InChIInChI=1S/C24H18ClFN2O3/c25-19-8-4-15(5-9-19)14-28-11-10-16-2-1-3-20(22(16)28)23(29)27-13-18-7-6-17(24(30)31)12-21(18)26/h1-12H,13-14H2,(H,27,29)(H,30,31)
InChIKeyXCEUPEQDCABTBH-UHFFFAOYSA-N
XLogP5.11
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid (CID 58306675) is 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid is O=C(O)c1ccc(CNC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)c(F)c1.
What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid?
The InChIKey is XCEUPEQDCABTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c25-19-8-4-15(5-9-19)14-28-11-10-16-2-1-3-20(22(16)28)23(29)27-13-18-7-6-17(24(30)31)12-21(18)26/h1-12H,13-14H2,(H,27,29)(H,30,31).
What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid?
4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid has a molecular weight of 436.87 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 58306675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).