5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid

C26H29NO5 — CID 142701721

IUPAC5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(-c3cc(CCC(=O)O)ccc3OCC3CCCC3)ccc2n1C
InChIInChI=1S/C26H29NO5/c1-16-25(26(30)31)21-14-19(9-10-22(21)27(16)2)20-13-17(8-12-24(28)29)7-11-23(20)32-15-18-5-3-4-6-18/h7,9-11,13-14,18H,3-6,8,12,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyXMWWLILYQCYUAI-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.44
Rot. Bonds8

About 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid

5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid (PubChem CID 142701721) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid
PubChem CID142701721
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(-c3cc(CCC(=O)O)ccc3OCC3CCCC3)ccc2n1C
InChIInChI=1S/C26H29NO5/c1-16-25(26(30)31)21-14-19(9-10-22(21)27(16)2)20-13-17(8-12-24(28)29)7-11-23(20)32-15-18-5-3-4-6-18/h7,9-11,13-14,18H,3-6,8,12,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyXMWWLILYQCYUAI-UHFFFAOYSA-N
XLogP5.44
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid?
The IUPAC name of 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid (CID 142701721) is 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid.
What is the SMILES notation for 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid?
The canonical SMILES for 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid is Cc1c(C(=O)O)c2cc(-c3cc(CCC(=O)O)ccc3OCC3CCCC3)ccc2n1C.
What is the InChIKey of 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid?
The InChIKey is XMWWLILYQCYUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-16-25(26(30)31)21-14-19(9-10-22(21)27(16)2)20-13-17(8-12-24(28)29)7-11-23(20)32-15-18-5-3-4-6-18/h7,9-11,13-14,18H,3-6,8,12,15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid?
5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid is sourced from PubChem (CID 142701721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).