2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid

C17H21ClN2O2 — CID 83947423

IUPAC2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
SMILESCc1cc2c(CCN3CCCC3)cn(CC(=O)O)c2cc1Cl
InChIInChI=1S/C17H21ClN2O2/c1-12-8-14-13(4-7-19-5-2-3-6-19)10-20(11-17(21)22)16(14)9-15(12)18/h8-10H,2-7,11H2,1H3,(H,21,22)
InChIKeyAZBKLKMOKVBNLN-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.33
Rot. Bonds5

About 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid

2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid (PubChem CID 83947423) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
PubChem CID83947423
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
SMILESCc1cc2c(CCN3CCCC3)cn(CC(=O)O)c2cc1Cl
InChIInChI=1S/C17H21ClN2O2/c1-12-8-14-13(4-7-19-5-2-3-6-19)10-20(11-17(21)22)16(14)9-15(12)18/h8-10H,2-7,11H2,1H3,(H,21,22)
InChIKeyAZBKLKMOKVBNLN-UHFFFAOYSA-N
XLogP3.33
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-tert-butyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947640
2-[5,6-dimethyl-3-(3-piperazin-1-ylpropyl)indol-1-yl]acetic acid
CID 83947404
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
2-[4,7-dimethyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid
CID 83947576
1-(2-hydroxyethyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946955
1-(3-hydroxypropyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946979
methyl 2-[3-(3-aminopropyl)-6-chloro-5-methylindol-1-yl]acetate
CID 83948310
2-[6-methoxy-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947673
1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
1-(2-aminoethyl)-7-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947926

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid (CID 83947423) is 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid is Cc1cc2c(CCN3CCCC3)cn(CC(=O)O)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
The InChIKey is AZBKLKMOKVBNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-12-8-14-13(4-7-19-5-2-3-6-19)10-20(11-17(21)22)16(14)9-15(12)18/h8-10H,2-7,11H2,1H3,(H,21,22).
What are the key properties of 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid?
2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid has a molecular weight of 320.82 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-methyl-3-(2-pyrrolidin-1-ylethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 83947423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).