2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid

C18H24N2O2 — CID 83947576

IUPAC2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
SMILESCc1ccc(C)c2c1c(CCN1CCCC1)cn2CC(=O)O
InChIInChI=1S/C18H24N2O2/c1-13-5-6-14(2)18-17(13)15(11-20(18)12-16(21)22)7-10-19-8-3-4-9-19/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,21,22)
InChIKeyHGHDOUVTBZMMBR-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.98
Rot. Bonds5

About 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid

2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid (PubChem CID 83947576) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
PubChem CID83947576
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
SMILESCc1ccc(C)c2c1c(CCN1CCCC1)cn2CC(=O)O
InChIInChI=1S/C18H24N2O2/c1-13-5-6-14(2)18-17(13)15(11-20(18)12-16(21)22)7-10-19-8-3-4-9-19/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,21,22)
InChIKeyHGHDOUVTBZMMBR-UHFFFAOYSA-N
XLogP2.98
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,7-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947579
2-[6-chloro-7-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947656
2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947423
2-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947640
1-(2-aminoethyl)-7-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947926
2-(4,7-dimethyl-3-propylindol-1-yl)ethanol
CID 83944887
2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403
1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947820
7-ethyl-1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947876
1-(2-hydroxyethyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946955
3-[4,6-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]propan-1-amine
CID 83948930
1-(3-hydroxypropyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946979

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid (CID 83947576) is 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid is Cc1ccc(C)c2c1c(CCN1CCCC1)cn2CC(=O)O.
What is the InChIKey of 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The InChIKey is HGHDOUVTBZMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-5-6-14(2)18-17(13)15(11-20(18)12-16(21)22)7-10-19-8-3-4-9-19/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid has a molecular weight of 300.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 83947576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).