1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid

C19H27N3O2 — CID 83947991

IUPAC1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2c(c1)c(CCN1CCNCC1)cn2C
InChIInChI=1S/C19H27N3O2/c1-13(2)15-10-16-14(4-7-22-8-5-20-6-9-22)12-21(3)18(16)17(11-15)19(23)24/h10-13,20H,4-9H2,1-3H3,(H,23,24)
InChIKeyGHGAQEFIMLUQLP-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.45
Rot. Bonds5

About 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid

1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid (PubChem CID 83947991) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid
PubChem CID83947991
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2c(c1)c(CCN1CCNCC1)cn2C
InChIInChI=1S/C19H27N3O2/c1-13(2)15-10-16-14(4-7-22-8-5-20-6-9-22)12-21(3)18(16)17(11-15)19(23)24/h10-13,20H,4-9H2,1-3H3,(H,23,24)
InChIKeyGHGAQEFIMLUQLP-UHFFFAOYSA-N
XLogP2.45
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83947755
1-ethyl-5-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-7-carboxylic acid
CID 83947984
1,5-dimethyl-3-(2-piperazin-1-ylethyl)indole-6-carboxylic acid
CID 83946995
1,6-dimethyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83948015
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
CID 83946264
7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882
3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83946225
3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946285
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
2-[5,6-dimethyl-3-(2-piperazin-1-ylethyl)indol-1-yl]acetic acid
CID 83947403
5-methyl-3-(2-piperazin-1-ylethyl)-1-propan-2-ylindole
CID 83949058

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid (CID 83947991) is 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid is CC(C)c1cc(C(=O)O)c2c(c1)c(CCN1CCNCC1)cn2C.
What is the InChIKey of 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid?
The InChIKey is GHGAQEFIMLUQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13(2)15-10-16-14(4-7-22-8-5-20-6-9-22)12-21(3)18(16)17(11-15)19(23)24/h10-13,20H,4-9H2,1-3H3,(H,23,24).
What are the key properties of 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid?
1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-piperazin-1-ylethyl)-5-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83947991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).