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

C18H25NO3 — CID 83945606

IUPAC7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(O)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C18H25NO3/c1-10(2)19-9-14(11(3)20)13-7-12(17(21)22)8-15(16(13)19)18(4,5)6/h7-11,20H,1-6H3,(H,21,22)
InChIKeyDHVLZSQXAXOASG-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.27
Rot. Bonds3

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

7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid (PubChem CID 83945606) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid
PubChem CID83945606
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid
SMILESCC(O)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C18H25NO3/c1-10(2)19-9-14(11(3)20)13-7-12(17(21)22)8-15(16(13)19)18(4,5)6/h7-11,20H,1-6H3,(H,21,22)
InChIKeyDHVLZSQXAXOASG-UHFFFAOYSA-N
XLogP4.27
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610
3-acetyl-7-tert-butyl-1-propan-2-ylindole-5-carboxylic acid
CID 83947807
5-ethyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-7-carboxylic acid
CID 83946162
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
1-(2-aminoethyl)-3-(1-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83946012
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
CID 82552893
CID 101190839
CID 101190839
7-tert-butyl-3-ethyl-1-propylindole-5-carboxylic acid
CID 83945594
7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83945974

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid (CID 83945606) is 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid is CC(O)c1cn(C(C)C)c2c(C(C)(C)C)cc(C(=O)O)cc12.
What is the InChIKey of 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid?
The InChIKey is DHVLZSQXAXOASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-10(2)19-9-14(11(3)20)13-7-12(17(21)22)8-15(16(13)19)18(4,5)6/h7-11,20H,1-6H3,(H,21,22).
What are the key properties of 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid?
7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid is sourced from PubChem (CID 83945606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).