3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid

C19H25NO3 — CID 83947070

IUPAC3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid
SMILESCCCn1c(C)c(C(C)=O)c2cc(C(C)(C)C)cc(C(=O)O)c21
InChIInChI=1S/C19H25NO3/c1-7-8-20-11(2)16(12(3)21)14-9-13(19(4,5)6)10-15(17(14)20)18(22)23/h9-10H,7-8H2,1-6H3,(H,22,23)
InChIKeyKCOULURCVLNQDO-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.56
Rot. Bonds4

About 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid

3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid (PubChem CID 83947070) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid
PubChem CID83947070
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid
SMILESCCCn1c(C)c(C(C)=O)c2cc(C(C)(C)C)cc(C(=O)O)c21
InChIInChI=1S/C19H25NO3/c1-7-8-20-11(2)16(12(3)21)14-9-13(19(4,5)6)10-15(17(14)20)18(22)23/h9-10H,7-8H2,1-6H3,(H,22,23)
InChIKeyKCOULURCVLNQDO-UHFFFAOYSA-N
XLogP4.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-1-(3-hydroxypropyl)-2-methyl-3-propylindole-7-carboxylic acid
CID 83963755
1-(3-aminopropyl)-5-tert-butyl-2-methyl-3-propylindole-7-carboxylic acid
CID 83963762
3-acetyl-1-(2-hydroxyethyl)-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83947302
2,3,5-trimethyl-1-propylindole-7-carboxylic acid
CID 83964415
3-formyl-2,5-dimethyl-1-propylindole-7-carboxylic acid
CID 83947261
5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963734
3-(3-aminopropyl)-5-tert-butyl-1,2-dimethylindole-7-carboxylic acid
CID 83963712
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
3-formyl-2,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83947234
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
5-ethyl-1,3-dimethylindole-7-carboxylic acid
CID 83946143
3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid?
The IUPAC name of 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid (CID 83947070) is 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid.
What is the SMILES notation for 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid?
The canonical SMILES for 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid is CCCn1c(C)c(C(C)=O)c2cc(C(C)(C)C)cc(C(=O)O)c21.
What is the InChIKey of 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid?
The InChIKey is KCOULURCVLNQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-7-8-20-11(2)16(12(3)21)14-9-13(19(4,5)6)10-15(17(14)20)18(22)23/h9-10H,7-8H2,1-6H3,(H,22,23).
What are the key properties of 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid?
3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-tert-butyl-2-methyl-1-propylindole-7-carboxylic acid is sourced from PubChem (CID 83947070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).