1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid

C18H26N2O2 — CID 83964267

IUPAC1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c(C(C)C)c(C)n(CCCN)c12
InChIInChI=1S/C18H26N2O2/c1-5-13-9-14(18(21)22)10-15-16(11(2)3)12(4)20(17(13)15)8-6-7-19/h9-11H,5-8,19H2,1-4H3,(H,21,22)
InChIKeyVJXKPIKNTHIHNA-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.68
Rot. Bonds6

About 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid

1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid (PubChem CID 83964267) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
PubChem CID83964267
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c(C(C)C)c(C)n(CCCN)c12
InChIInChI=1S/C18H26N2O2/c1-5-13-9-14(18(21)22)10-15-16(11(2)3)12(4)20(17(13)15)8-6-7-19/h9-11H,5-8,19H2,1-4H3,(H,21,22)
InChIKeyVJXKPIKNTHIHNA-UHFFFAOYSA-N
XLogP3.68
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963953
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
1-(2-aminoethyl)-3,7-diethylindole-5-carboxylic acid
CID 83945917
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83964195

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid (CID 83964267) is 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid is CCc1cc(C(=O)O)cc2c(C(C)C)c(C)n(CCCN)c12.
What is the InChIKey of 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The InChIKey is VJXKPIKNTHIHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-13-9-14(18(21)22)10-15-16(11(2)3)12(4)20(17(13)15)8-6-7-19/h9-11H,5-8,19H2,1-4H3,(H,21,22).
What are the key properties of 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid has a molecular weight of 302.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83964267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).