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

C15H19NO3 — CID 83964382

IUPAC1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
SMILESCCn1c(C)c(C(C)O)c2cc(C)cc(C(=O)O)c21
InChIInChI=1S/C15H19NO3/c1-5-16-9(3)13(10(4)17)11-6-8(2)7-12(14(11)16)15(18)19/h6-7,10,17H,5H2,1-4H3,(H,18,19)
InChIKeyILSOVMICYFPNKM-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.03
Rot. Bonds3

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

1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid (PubChem CID 83964382) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
PubChem CID83964382
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
SMILESCCn1c(C)c(C(C)O)c2cc(C)cc(C(=O)O)c21
InChIInChI=1S/C15H19NO3/c1-5-16-9(3)13(10(4)17)11-6-8(2)7-12(14(11)16)15(18)19/h6-7,10,17H,5H2,1-4H3,(H,18,19)
InChIKeyILSOVMICYFPNKM-UHFFFAOYSA-N
XLogP3.03
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.03
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)-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964464
1-ethyl-3-formyl-2,5-dimethylindole-7-carboxylic acid
CID 83947250
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
3-(2-aminoethyl)-1-ethyl-2,5-dimethylindole-7-carboxylic acid
CID 83964390
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
1,3-diethyl-5-methylindole-7-carboxylic acid
CID 83946021
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83963675
3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
CID 83947261
1-(2-aminoethyl)-3-(1-hydroxyethyl)-2,5-dimethylindole-6-carboxylic acid
CID 83963959
3-(3-aminopropyl)-1-ethyl-5-methylindole-7-carboxylic acid
CID 83946029
1-ethyl-5-methylindole-7-carboxylic acid
CID 83946023

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid (CID 83964382) is 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid is CCn1c(C)c(C(C)O)c2cc(C)cc(C(=O)O)c21.
What is the InChIKey of 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
The InChIKey is ILSOVMICYFPNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-16-9(3)13(10(4)17)11-6-8(2)7-12(14(11)16)15(18)19/h6-7,10,17H,5H2,1-4H3,(H,18,19).
What are the key properties of 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid?
1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).