1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid

C19H28N2O2 — CID 83964163

IUPAC1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
SMILESCCCc1c(C)n(CCCN)c2c(C(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C19H28N2O2/c1-5-7-15-13(4)21(9-6-8-20)18-16(12(2)3)10-14(19(22)23)11-17(15)18/h10-12H,5-9,20H2,1-4H3,(H,22,23)
InChIKeyFCTZSTHSAXWPBI-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.07
Rot. Bonds7

About 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid

1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid (PubChem CID 83964163) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
PubChem CID83964163
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
SMILESCCCc1c(C)n(CCCN)c2c(C(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C19H28N2O2/c1-5-7-15-13(4)21(9-6-8-20)18-16(12(2)3)10-14(19(22)23)11-17(15)18/h10-12H,5-9,20H2,1-4H3,(H,22,23)
InChIKeyFCTZSTHSAXWPBI-UHFFFAOYSA-N
XLogP4.07
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.07
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-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
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-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83963793
1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
CID 83963865

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid (CID 83964163) is 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid is CCCc1c(C)n(CCCN)c2c(C(C)C)cc(C(=O)O)cc12.
What is the InChIKey of 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid?
The InChIKey is FCTZSTHSAXWPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-5-7-15-13(4)21(9-6-8-20)18-16(12(2)3)10-14(19(22)23)11-17(15)18/h10-12H,5-9,20H2,1-4H3,(H,22,23).
What are the key properties of 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid?
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid has a molecular weight of 316.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid is sourced from PubChem (CID 83964163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).