2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid

C20H28N2O2 — CID 83947123

IUPAC2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
SMILESCc1cc2c(CCN3CCCC3)c(C)n(C(C)C)c2cc1C(=O)O
InChIInChI=1S/C20H28N2O2/c1-13(2)22-15(4)16(7-10-21-8-5-6-9-21)18-11-14(3)17(20(23)24)12-19(18)22/h11-13H,5-10H2,1-4H3,(H,23,24)
InChIKeyZJOIUYOUBDMPJQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.18
Rot. Bonds5

About 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid

2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid (PubChem CID 83947123) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
PubChem CID83947123
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
SMILESCc1cc2c(CCN3CCCC3)c(C)n(C(C)C)c2cc1C(=O)O
InChIInChI=1S/C20H28N2O2/c1-13(2)22-15(4)16(7-10-21-8-5-6-9-21)18-11-14(3)17(20(23)24)12-19(18)22/h11-13H,5-10H2,1-4H3,(H,23,24)
InChIKeyZJOIUYOUBDMPJQ-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83947013
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
1-(2-hydroxyethyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946955
3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292
1-(3-hydroxypropyl)-6-methyl-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946979
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963643
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid (CID 83947123) is 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid is Cc1cc2c(CCN3CCCC3)c(C)n(C(C)C)c2cc1C(=O)O.
What is the InChIKey of 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
The InChIKey is ZJOIUYOUBDMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-13(2)22-15(4)16(7-10-21-8-5-6-9-21)18-11-14(3)17(20(23)24)12-19(18)22/h11-13H,5-10H2,1-4H3,(H,23,24).
What are the key properties of 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid has a molecular weight of 328.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid is sourced from PubChem (CID 83947123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).