3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid

C15H19NO3 — CID 83964423

IUPAC3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C(C)C)cc(C(=O)O)cc2c1C(C)O
InChIInChI=1S/C15H19NO3/c1-7(2)11-5-10(15(18)19)6-12-13(9(4)17)8(3)16-14(11)12/h5-7,9,16-17H,1-4H3,(H,18,19)
InChIKeyNXZWRHREKOHNQM-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.35
Rot. Bonds3

About 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid

3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid (PubChem CID 83964423) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid
PubChem CID83964423
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C(C)C)cc(C(=O)O)cc2c1C(C)O
InChIInChI=1S/C15H19NO3/c1-7(2)11-5-10(15(18)19)6-12-13(9(4)17)8(3)16-14(11)12/h5-7,9,16-17H,1-4H3,(H,18,19)
InChIKeyNXZWRHREKOHNQM-UHFFFAOYSA-N
XLogP3.35
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
2-oxo-8-propan-2-yl-1H-quinoline-6-carboxylic acid
CID 23359067
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
7-amino-3-propan-2-yl-1H-indole-5-carboxylic acid
CID 91185391
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-propan-2-yl-1H-indole-6-carboxylic acid
CID 159922488
7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 83964152
4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid
CID 159385811
3-(1-hydroxyethyl)-4-methylbenzoic acid
CID 83387982
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid
CID 83964611

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid (CID 83964423) is 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid is Cc1[nH]c2c(C(C)C)cc(C(=O)O)cc2c1C(C)O.
What is the InChIKey of 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid?
The InChIKey is NXZWRHREKOHNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-7(2)11-5-10(15(18)19)6-12-13(9(4)17)8(3)16-14(11)12/h5-7,9,16-17H,1-4H3,(H,18,19).
What are the key properties of 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid?
3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 83964423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).