1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid

C18H25NO3 — CID 83964347

IUPAC1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(CCCO)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C18H25NO3/c1-4-5-8-19-13(3)15(7-6-9-20)16-11-14(18(21)22)10-12(2)17(16)19/h10-11,20H,4-9H2,1-3H3,(H,21,22)
InChIKeyYRRYYNLIFNXKRV-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.68
Rot. Bonds7

About 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid

1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid (PubChem CID 83964347) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
PubChem CID83964347
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
SMILESCCCCn1c(C)c(CCCO)c2cc(C(=O)O)cc(C)c21
InChIInChI=1S/C18H25NO3/c1-4-5-8-19-13(3)15(7-6-9-20)16-11-14(18(21)22)10-12(2)17(16)19/h10-11,20H,4-9H2,1-3H3,(H,21,22)
InChIKeyYRRYYNLIFNXKRV-UHFFFAOYSA-N
XLogP3.68
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
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

3-butyl-7-ethyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83964195
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551
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-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
3-butyl-1-(3-hydroxypropyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963944
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
CID 83963755
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
3-formyl-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964764
3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83963793

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid (CID 83964347) is 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid is CCCCn1c(C)c(CCCO)c2cc(C(=O)O)cc(C)c21.
What is the InChIKey of 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid?
The InChIKey is YRRYYNLIFNXKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-5-8-19-13(3)15(7-6-9-20)16-11-14(18(21)22)10-12(2)17(16)19/h10-11,20H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid?
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 83964347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).