1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid

C23H17ClFN3O3 — CID 129094984

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H17ClFN3O3/c24-18-5-3-14(8-19(18)25)13-28-20-6-4-16(9-17(20)10-21(28)23(30)31)22(29)27-12-15-2-1-7-26-11-15/h1-11H,12-13H2,(H,27,29)(H,30,31)
InChIKeyVVWFBEIBHPBOIG-UHFFFAOYSA-N
MW437.86 g/mol
LogP4.51
Rot. Bonds6

About 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid

1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid (PubChem CID 129094984) has the molecular formula C23H17ClFN3O3 and a molecular weight of 437.86 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid
PubChem CID129094984
Molecular FormulaC23H17ClFN3O3
Molecular Weight437.86 g/mol
Exact Mass437.09
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H17ClFN3O3/c24-18-5-3-14(8-19(18)25)13-28-20-6-4-16(9-17(20)10-21(28)23(30)31)22(29)27-12-15-2-1-7-26-11-15/h1-11H,12-13H2,(H,27,29)(H,30,31)
InChIKeyVVWFBEIBHPBOIG-UHFFFAOYSA-N
XLogP4.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 7659014
5-N-benzyl-3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]indole-2,5-dicarboxamide
CID 129094964
2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide
CID 10047137
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53135643
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
4-N-(3-chloro-4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047685
4-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1427973
1-methyl-N-(pyridin-3-ylmethyl)indazole-6-carboxamide
CID 110475596
3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
CID 91265313
2-hydroxy-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 71429790
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid (CID 129094984) is 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid is O=C(NCc1cccnc1)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid?
The InChIKey is VVWFBEIBHPBOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3/c24-18-5-3-14(8-19(18)25)13-28-20-6-4-16(9-17(20)10-21(28)23(30)31)22(29)27-12-15-2-1-7-26-11-15/h1-11H,12-13H2,(H,27,29)(H,30,31).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid has a molecular weight of 437.86 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid is sourced from PubChem (CID 129094984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).