3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid

C15H19NO4 — CID 83946883

IUPAC3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(C)c2c1c(C(C)O)cn2CCO
InChIInChI=1S/C15H19NO4/c1-8-6-11(15(19)20)9(2)13-12(10(3)18)7-16(4-5-17)14(8)13/h6-7,10,17-18H,4-5H2,1-3H3,(H,19,20)
InChIKeyMVELCCFVCOLVRY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.00
Rot. Bonds4

About 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid

3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid (PubChem CID 83946883) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid
PubChem CID83946883
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(C)c2c1c(C(C)O)cn2CCO
InChIInChI=1S/C15H19NO4/c1-8-6-11(15(19)20)9(2)13-12(10(3)18)7-16(4-5-17)14(8)13/h6-7,10,17-18H,4-5H2,1-3H3,(H,19,20)
InChIKeyMVELCCFVCOLVRY-UHFFFAOYSA-N
XLogP2.00
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3-(1-hydroxyethyl)-1-(2-hydroxyethyl)indole-7-carboxylic acid
CID 83946131
1,3-bis(2-aminoethyl)-4,7-dimethylindole-5-carboxylic acid
CID 83963375
1-(3-aminopropyl)-3-ethyl-4,7-dimethylindole-5-carboxylic acid
CID 83963356
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid
CID 83963715
1-(1-butyl-4,7-dimethylindol-3-yl)ethanol
CID 83944914
3-butyl-1,4,7-trimethylindole-5-carboxylic acid
CID 83946898
3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
CID 83945682
1-(2-hydroxyethyl)-5,6-dimethylindole-3-carboxylic acid
CID 83947394
1-[1-(3-aminopropyl)-4,7-dimethylindol-3-yl]ethanol
CID 83944930
1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946424
1-[6-chloro-1-(2-hydroxyethyl)-5-methylindol-3-yl]ethanol
CID 83944381

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid?
The IUPAC name of 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid (CID 83946883) is 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid?
The canonical SMILES for 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid is Cc1c(C(=O)O)cc(C)c2c1c(C(C)O)cn2CCO.
What is the InChIKey of 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid?
The InChIKey is MVELCCFVCOLVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-8-6-11(15(19)20)9(2)13-12(10(3)18)7-16(4-5-17)14(8)13/h6-7,10,17-18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid?
3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-1-(2-hydroxyethyl)-4,7-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 83946883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).