5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid

C28H26FN3O3 — CID 118340056

IUPAC5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1c(C(=O)O)[nH]c2ccc(CCC(F)Oc3cccc4ccccc34)cc12
InChIInChI=1S/C28H26FN3O3/c1-16-25(17(2)32(3)31-16)26-21-15-18(11-13-22(21)30-27(26)28(33)34)12-14-24(29)35-23-10-6-8-19-7-4-5-9-20(19)23/h4-11,13,15,24,30H,12,14H2,1-3H3,(H,33,34)
InChIKeyOPLWCAREOHLRIS-UHFFFAOYSA-N
MW471.53 g/mol
LogP6.34
Rot. Bonds7

About 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid

5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid (PubChem CID 118340056) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
PubChem CID118340056
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1c(C(=O)O)[nH]c2ccc(CCC(F)Oc3cccc4ccccc34)cc12
InChIInChI=1S/C28H26FN3O3/c1-16-25(17(2)32(3)31-16)26-21-15-18(11-13-22(21)30-27(26)28(33)34)12-14-24(29)35-23-10-6-8-19-7-4-5-9-20(19)23/h4-11,13,15,24,30H,12,14H2,1-3H3,(H,33,34)
InChIKeyOPLWCAREOHLRIS-UHFFFAOYSA-N
XLogP6.34
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-6-methyl-3-(4-naphthalen-1-yloxybutan-2-yl)-1H-indole-2-carboxylic acid
CID 146444267
N-(2-naphthalen-2-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880294
3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 25144617
ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 166152664
ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol
CID 145403037
methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 68936097
3-[[1-methyl-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]amino]benzoic acid
CID 118394971
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 166152066
[3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate
CID 130274338
(1,3,5-trimethylpyrazol-4-yl) 1H-indole-2-carboxylate
CID 154467719
4-(4,5-diphenyl-1H-imidazol-2-yl)-1,3,5-trimethylpyrazole
CID 4885487
N-[3-(4-fluorophenyl)propyl]-2-naphthalen-1-yloxybutanamide
CID 43909517

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid (CID 118340056) is 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid is Cc1nn(C)c(C)c1-c1c(C(=O)O)[nH]c2ccc(CCC(F)Oc3cccc4ccccc34)cc12.
What is the InChIKey of 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
The InChIKey is OPLWCAREOHLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-16-25(17(2)32(3)31-16)26-21-15-18(11-13-22(21)30-27(26)28(33)34)12-14-24(29)35-23-10-6-8-19-7-4-5-9-20(19)23/h4-11,13,15,24,30H,12,14H2,1-3H3,(H,33,34).
What are the key properties of 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid?
5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-3-naphthalen-1-yloxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118340056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).