5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid

C11H11NO3 — CID 112713295

IUPAC5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid
SMILESCC(=O)C1=CC2C(C(=O)O)=CNC2C=C1
InChIInChI=1S/C11H11NO3/c1-6(13)7-2-3-10-8(4-7)9(5-12-10)11(14)15/h2-5,8,10,12H,1H3,(H,14,15)
InChIKeyBPOXUWYUNVUTPQ-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.63
Rot. Bonds2

About 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid

5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid (PubChem CID 112713295) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid
PubChem CID112713295
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid
SMILESCC(=O)C1=CC2C(C(=O)O)=CNC2C=C1
InChIInChI=1S/C11H11NO3/c1-6(13)7-2-3-10-8(4-7)9(5-12-10)11(14)15/h2-5,8,10,12H,1H3,(H,14,15)
InChIKeyBPOXUWYUNVUTPQ-UHFFFAOYSA-N
XLogP0.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid
CID 112713409
6-amino-3a,7a-dihydro-1H-indole-3-carboxylic acid
CID 112712191
6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid
CID 112713302
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803
2,3,3a,7a-tetrahydro-1H-indazole-5-carboxylic acid
CID 22402956
1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone
CID 112712625
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
1-(3-hydroxy-1-methylidene-1-oxo-2,3,3a,7a-tetrahydro-1-benzothiophen-6-yl)ethanone
CID 143343978
1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone
CID 143090901
5-bromo-8-carbamoyl-9,9a-dihydro-4aH-carbazole-2-carboxylic acid
CID 70876226
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid (CID 112713295) is 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid is CC(=O)C1=CC2C(C(=O)O)=CNC2C=C1.
What is the InChIKey of 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The InChIKey is BPOXUWYUNVUTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-6(13)7-2-3-10-8(4-7)9(5-12-10)11(14)15/h2-5,8,10,12H,1H3,(H,14,15).
What are the key properties of 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid?
5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 112713295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).