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

C20H29NO3 — CID 83963755

IUPAC5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
SMILESCCCc1c(C)n(CCCO)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C20H29NO3/c1-6-8-15-13(2)21(9-7-10-22)18-16(15)11-14(20(3,4)5)12-17(18)19(23)24/h11-12,22H,6-10H2,1-5H3,(H,23,24)
InChIKeyFUPGJXIAKZBVRY-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.28
Rot. Bonds6

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

5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid (PubChem CID 83963755) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
PubChem CID83963755
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
SMILESCCCc1c(C)n(CCCO)c2c(C(=O)O)cc(C(C)(C)C)cc12
InChIInChI=1S/C20H29NO3/c1-6-8-15-13(2)21(9-7-10-22)18-16(15)11-14(20(3,4)5)12-17(18)19(23)24/h11-12,22H,6-10H2,1-5H3,(H,23,24)
InChIKeyFUPGJXIAKZBVRY-UHFFFAOYSA-N
XLogP4.28
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.28
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)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551
3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499
3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid
CID 83947070
3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
CID 83963712
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83964195
5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963734
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid (CID 83963755) is 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid is CCCc1c(C)n(CCCO)c2c(C(=O)O)cc(C(C)(C)C)cc12.
What is the InChIKey of 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid?
The InChIKey is FUPGJXIAKZBVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-6-8-15-13(2)21(9-7-10-22)18-16(15)11-14(20(3,4)5)12-17(18)19(23)24/h11-12,22H,6-10H2,1-5H3,(H,23,24).
What are the key properties of 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid?
5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid is sourced from PubChem (CID 83963755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).