1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid

C20H30N2O2 — CID 83963762

IUPAC1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
SMILESCCCc1c(C)n(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C20H30N2O2/c1-6-8-15-13(2)22(10-7-9-21)18-16(15)11-14(20(3,4)5)12-17(18)19(23)24/h11-12H,6-10,21H2,1-5H3,(H,23,24)
InChIKeyILDSPTPOGWXWGO-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.25
Rot. Bonds6

About 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid

1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid (PubChem CID 83963762) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
PubChem CID83963762
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
SMILESCCCc1c(C)n(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C20H30N2O2/c1-6-8-15-13(2)22(10-7-9-21)18-16(15)11-14(20(3,4)5)12-17(18)19(23)24/h11-12H,6-10,21H2,1-5H3,(H,23,24)
InChIKeyILDSPTPOGWXWGO-UHFFFAOYSA-N
XLogP4.25
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.25
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

5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
CID 83963755
3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
CID 83963712
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
1-(3-aminopropyl)-2-methyl-3-propylindole-5-carboxylic acid
CID 83944551
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid
CID 83947070
1,3-bis(3-aminopropyl)-5-tert-butylindole-7-carboxylic acid
CID 83945550
1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
1-(3-aminopropyl)-3,7-diethyl-2-methylindole-5-carboxylic acid
CID 83964262
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid (CID 83963762) is 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid is CCCc1c(C)n(CCCN)c2c(C(=O)O)cc(C(C)(C)C)cc12.
What is the InChIKey of 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid?
The InChIKey is ILDSPTPOGWXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-6-8-15-13(2)22(10-7-9-21)18-16(15)11-14(20(3,4)5)12-17(18)19(23)24/h11-12H,6-10,21H2,1-5H3,(H,23,24).
What are the key properties of 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid?
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid is sourced from PubChem (CID 83963762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).