4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid

C24H27N3O4 — CID 14626830

IUPAC4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C24H27N3O4/c1-27-21-10-9-18(25-23(28)11-15-5-3-4-6-15)14-19(21)20(26-27)12-16-7-8-17(24(29)30)13-22(16)31-2/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyJSWCCMIJFXNTGD-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.39
Rot. Bonds7

About 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid

4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626830) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626830
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIInChI=1S/C24H27N3O4/c1-27-21-10-9-18(25-23(28)11-15-5-3-4-6-15)14-19(21)20(26-27)12-16-7-8-17(24(29)30)13-22(16)31-2/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyJSWCCMIJFXNTGD-UHFFFAOYSA-N
XLogP4.39
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626830) is 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1nn(C)c2ccc(NC(=O)CC3CCCC3)cc12.
What is the InChIKey of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is JSWCCMIJFXNTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-27-21-10-9-18(25-23(28)11-15-5-3-4-6-15)14-19(21)20(26-27)12-16-7-8-17(24(29)30)13-22(16)31-2/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 421.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-cyclopentylacetyl)amino]-1-methylindazol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).