1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid

C20H28N2O2 — CID 83947013

IUPAC1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
SMILESCCCCn1cc(CCN2CCCC2)c2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C20H28N2O2/c1-3-4-10-22-14-16(7-11-21-8-5-6-9-21)18-12-15(2)17(20(23)24)13-19(18)22/h12-14H,3-11H2,1-2H3,(H,23,24)
InChIKeyRBGSRUHROPMQJJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.09
Rot. Bonds7

About 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid

1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid (PubChem CID 83947013) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
PubChem CID83947013
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
SMILESCCCCn1cc(CCN2CCCC2)c2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C20H28N2O2/c1-3-4-10-22-14-16(7-11-21-8-5-6-9-21)18-12-15(2)17(20(23)24)13-19(18)22/h12-14H,3-11H2,1-2H3,(H,23,24)
InChIKeyRBGSRUHROPMQJJ-UHFFFAOYSA-N
XLogP4.09
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
The IUPAC name of 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid (CID 83947013) is 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid is CCCCn1cc(CCN2CCCC2)c2cc(C)c(C(=O)O)cc21.
What is the InChIKey of 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
The InChIKey is RBGSRUHROPMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-4-10-22-14-16(7-11-21-8-5-6-9-21)18-12-15(2)17(20(23)24)13-19(18)22/h12-14H,3-11H2,1-2H3,(H,23,24).
What are the key properties of 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid?
1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid has a molecular weight of 328.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid is sourced from PubChem (CID 83947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).