3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid

C19H27NO3 — CID 83946285

IUPAC3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
SMILESCCCCc1cn(CCCO)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C19H27NO3/c1-4-5-7-14-12-20(8-6-9-21)18-16(14)10-15(13(2)3)11-17(18)19(22)23/h10-13,21H,4-9H2,1-3H3,(H,22,23)
InChIKeyCVVIWDSPRFDADX-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.19
Rot. Bonds8

About 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid

3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid (PubChem CID 83946285) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
PubChem CID83946285
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
SMILESCCCCc1cn(CCCO)c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C19H27NO3/c1-4-5-7-14-12-20(8-6-9-21)18-16(14)10-15(13(2)3)11-17(18)19(22)23/h10-13,21H,4-9H2,1-3H3,(H,22,23)
InChIKeyCVVIWDSPRFDADX-UHFFFAOYSA-N
XLogP4.19
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
CID 83946264
3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83946225
1-ethyl-5-propan-2-yl-3-(2-pyrrolidin-1-ylethyl)indole-7-carboxylic acid
CID 83947984
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
1-butyl-3,5-diethylindole-7-carboxylic acid
CID 83946172
3-(3-aminopropyl)-1-(2-hydroxyethyl)-5-methylindole-7-carboxylic acid
CID 83946040
3-(3-aminopropyl)-1-(3-hydroxypropyl)indole-7-carboxylic acid
CID 83945437
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
1,3-dibutyl-7-tert-butylindole-5-carboxylic acid
CID 83945621
3-butyl-1-(2-hydroxyethyl)-6-methylindole-5-carboxylic acid
CID 83963392
3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
CID 83945897

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid (CID 83946285) is 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid is CCCCc1cn(CCCO)c2c(C(=O)O)cc(C(C)C)cc12.
What is the InChIKey of 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid?
The InChIKey is CVVIWDSPRFDADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-5-7-14-12-20(8-6-9-21)18-16(14)10-15(13(2)3)11-17(18)19(22)23/h10-13,21H,4-9H2,1-3H3,(H,22,23).
What are the key properties of 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid?
3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 83946285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).