7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid

C19H27NO3 — CID 83963791

IUPAC7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCO
InChIInChI=1S/C19H27NO3/c1-11(2)16-12(3)20(7-8-21)17-14(16)9-13(18(22)23)10-15(17)19(4,5)6/h9-11,21H,7-8H2,1-6H3,(H,22,23)
InChIKeyIHHBIEAEJABJGB-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.06
Rot. Bonds4

About 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid

7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid (PubChem CID 83963791) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
PubChem CID83963791
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCO
InChIInChI=1S/C19H27NO3/c1-11(2)16-12(3)20(7-8-21)17-14(16)9-13(18(22)23)10-15(17)19(4,5)6/h9-11,21H,7-8H2,1-6H3,(H,22,23)
InChIKeyIHHBIEAEJABJGB-UHFFFAOYSA-N
XLogP4.06
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.06
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-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
3-(3-aminopropyl)-7-tert-butyl-1-(2-hydroxyethyl)-2-methylindole-5-carboxylic acid
CID 83963793
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
1,3-bis(2-aminoethyl)-7-tert-butyl-2-methylindole-5-carboxylic acid
CID 83963865
7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 83945606

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid (CID 83963791) is 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid is Cc1c(C(C)C)c2cc(C(=O)O)cc(C(C)(C)C)c2n1CCO.
What is the InChIKey of 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
The InChIKey is IHHBIEAEJABJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-11(2)16-12(3)20(7-8-21)17-14(16)9-13(18(22)23)10-15(17)19(4,5)6/h9-11,21H,7-8H2,1-6H3,(H,22,23).
What are the key properties of 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid?
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83963791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).