6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid

C11H11NO3 — CID 112713302

IUPAC6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid
SMILESCC(=O)C1=CC2NC(C(=O)O)=CC2C=C1
InChIInChI=1S/C11H11NO3/c1-6(13)7-2-3-8-5-10(11(14)15)12-9(8)4-7/h2-5,8-9,12H,1H3,(H,14,15)
InChIKeyPWOOBLJTEZLUOT-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.63
Rot. Bonds2

About 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid

6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid (PubChem CID 112713302) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid
PubChem CID112713302
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid
SMILESCC(=O)C1=CC2NC(C(=O)O)=CC2C=C1
InChIInChI=1S/C11H11NO3/c1-6(13)7-2-3-8-5-10(11(14)15)12-9(8)4-7/h2-5,8-9,12H,1H3,(H,14,15)
InChIKeyPWOOBLJTEZLUOT-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

6-amino-3a,7a-dihydro-1H-indole-2-carboxylic acid
CID 112712195
5-acetyl-3a,7a-dihydro-1H-indole-3-carboxylic acid
CID 112713295
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
1-[2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-5-yl]ethanone
CID 112712625
2-propan-2-yl-2,3-dihydro-1,3-thiazole-4-carboxylic acid
CID 146238765
1-(7-ethyl-8-methyl-3-bicyclo[4.1.1]octa-2,4-dienyl)ethanone
CID 89209260
2-hydroxy-1-methyl-2H-pyridine-5-carboxylic acid
CID 155153021
3a,7a-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 112712344
2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid
CID 112712571
1,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 57452722
6-bromo-2-methyl-3a,7a-dihydro-1H-indole
CID 112713949
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid?
The IUPAC name of 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid (CID 112713302) is 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid is CC(=O)C1=CC2NC(C(=O)O)=CC2C=C1.
What is the InChIKey of 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid?
The InChIKey is PWOOBLJTEZLUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-6(13)7-2-3-8-5-10(11(14)15)12-9(8)4-7/h2-5,8-9,12H,1H3,(H,14,15).
What are the key properties of 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid?
6-acetyl-3a,7a-dihydro-1H-indole-2-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 6-acetyl-3a,7a-dihydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 112713302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).