1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid

C17H24N2O2 — CID 83963953

IUPAC1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
SMILESCc1cc2c(C(C)C)c(C)n(CCCN)c2cc1C(=O)O
InChIInChI=1S/C17H24N2O2/c1-10(2)16-12(4)19(7-5-6-18)15-9-13(17(20)21)11(3)8-14(15)16/h8-10H,5-7,18H2,1-4H3,(H,20,21)
InChIKeyMZFPHAGUQBVSRM-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.43
Rot. Bonds5

About 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid

1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid (PubChem CID 83963953) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
PubChem CID83963953
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid
SMILESCc1cc2c(C(C)C)c(C)n(CCCN)c2cc1C(=O)O
InChIInChI=1S/C17H24N2O2/c1-10(2)16-12(4)19(7-5-6-18)15-9-13(17(20)21)11(3)8-14(15)16/h8-10H,5-7,18H2,1-4H3,(H,20,21)
InChIKeyMZFPHAGUQBVSRM-UHFFFAOYSA-N
XLogP3.43
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.43
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-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959
1-(3-aminopropyl)-5-methyl-3-propan-2-ylindole-6-carboxylic acid
CID 83963567
1-(3-aminopropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964053
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
1-(3-aminopropyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-4-carboxylic acid
CID 83964043

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid (CID 83963953) is 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid is Cc1cc2c(C(C)C)c(C)n(CCCN)c2cc1C(=O)O.
What is the InChIKey of 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid?
The InChIKey is MZFPHAGUQBVSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-10(2)16-12(4)19(7-5-6-18)15-9-13(17(20)21)11(3)8-14(15)16/h8-10H,5-7,18H2,1-4H3,(H,20,21).
What are the key properties of 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid?
1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-2,5-dimethyl-3-propan-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 83963953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).