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

C26H30N2O4 — CID 14626849

IUPAC4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc21
InChIInChI=1S/C26H30N2O4/c1-3-28-16-20(13-18-8-9-19(26(30)31)14-24(18)32-2)22-15-21(10-11-23(22)28)27-25(29)12-17-6-4-5-7-17/h8-11,14-17H,3-7,12-13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyFBWUGXPSCDEGEI-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.48
Rot. Bonds8

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

4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14626849) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID14626849
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc21
InChIInChI=1S/C26H30N2O4/c1-3-28-16-20(13-18-8-9-19(26(30)31)14-24(18)32-2)22-15-21(10-11-23(22)28)27-25(29)12-17-6-4-5-7-17/h8-11,14-17H,3-7,12-13H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyFBWUGXPSCDEGEI-UHFFFAOYSA-N
XLogP5.48
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid (CID 14626849) is 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid is CCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CC3CCCC3)ccc21.
What is the InChIKey of 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is FBWUGXPSCDEGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-3-28-16-20(13-18-8-9-19(26(30)31)14-24(18)32-2)22-15-21(10-11-23(22)28)27-25(29)12-17-6-4-5-7-17/h8-11,14-17H,3-7,12-13H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid?
4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-cyclopentylacetyl)amino]-1-ethylindol-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14626849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).