2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid

C20H28N2O2 — CID 83947640

IUPAC2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
SMILESCC(C)(C)c1ccc2c(c1)c(CCN1CCCC1)cn2CC(=O)O
InChIInChI=1S/C20H28N2O2/c1-20(2,3)16-6-7-18-17(12-16)15(13-22(18)14-19(23)24)8-11-21-9-4-5-10-21/h6-7,12-13H,4-5,8-11,14H2,1-3H3,(H,23,24)
InChIKeyKQGQLCPOMALCCS-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.66
Rot. Bonds5

About 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid

2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid (PubChem CID 83947640) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
PubChem CID83947640
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
SMILESCC(C)(C)c1ccc2c(c1)c(CCN1CCCC1)cn2CC(=O)O
InChIInChI=1S/C20H28N2O2/c1-20(2,3)16-6-7-18-17(12-16)15(13-22(18)14-19(23)24)8-11-21-9-4-5-10-21/h6-7,12-13H,4-5,8-11,14H2,1-3H3,(H,23,24)
InChIKeyKQGQLCPOMALCCS-UHFFFAOYSA-N
XLogP3.66
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]ethanol
CID 112719775
2-(5-tert-butyl-3-ethylindol-1-yl)acetic acid
CID 83945073
2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947423
1-(2-aminoethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946975
1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947008
2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403
2-[6-chloro-7-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947656
2-[5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]ethanol
CID 112719753
1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947576
2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947673
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
CID 46736509

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid (CID 83947640) is 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid is CC(C)(C)c1ccc2c(c1)c(CCN1CCCC1)cn2CC(=O)O.
What is the InChIKey of 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The InChIKey is KQGQLCPOMALCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-20(2,3)16-6-7-18-17(12-16)15(13-22(18)14-19(23)24)8-11-21-9-4-5-10-21/h6-7,12-13H,4-5,8-11,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid has a molecular weight of 328.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 83947640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).