1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid

C16H21NO2 — CID 83964287

IUPAC1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCn1c(C)c(C(C)C)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C16H21NO2/c1-6-17-11(5)14(9(2)3)13-8-12(16(18)19)7-10(4)15(13)17/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyMOTVYLYGGZQWJX-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.10
Rot. Bonds3

About 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid

1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid (PubChem CID 83964287) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
PubChem CID83964287
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCn1c(C)c(C(C)C)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C16H21NO2/c1-6-17-11(5)14(9(2)3)13-8-12(16(18)19)7-10(4)15(13)17/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyMOTVYLYGGZQWJX-UHFFFAOYSA-N
XLogP4.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
3-(3-aminopropyl)-1-ethyl-2,7-dimethylindole-5-carboxylic acid
CID 83964290
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83945974
3-formyl-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964382
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid (CID 83964287) is 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid is CCn1c(C)c(C(C)C)c2cc(C(=O)O)cc(C)c21.
What is the InChIKey of 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
The InChIKey is MOTVYLYGGZQWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-6-17-11(5)14(9(2)3)13-8-12(16(18)19)7-10(4)15(13)17/h7-9H,6H2,1-5H3,(H,18,19).
What are the key properties of 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid?
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83964287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).