3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid

C12H15NO4 — CID 82159257

IUPAC3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(C(=O)O)CC2N
InChIInChI=1S/C12H15NO4/c1-16-9-4-3-6-8(13)5-7(12(14)15)10(6)11(9)17-2/h3-4,7-8H,5,13H2,1-2H3,(H,14,15)
InChIKeyNCMIBSHTWWJOPI-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.28
Rot. Bonds3

About 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid

3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 82159257) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID82159257
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(C(=O)O)CC2N
InChIInChI=1S/C12H15NO4/c1-16-9-4-3-6-8(13)5-7(12(14)15)10(6)11(9)17-2/h3-4,7-8H,5,13H2,1-2H3,(H,14,15)
InChIKeyNCMIBSHTWWJOPI-UHFFFAOYSA-N
XLogP1.28
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 82159256
6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 82127851
6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 82129493
5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 10561783
5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117447837
4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine
CID 69335608
3-amino-5-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
CID 82158513
trans-(1R,2R)-2-[2-(2,3-dimethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 166242383
3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
CID 4076414
2-(2,3,4-trimethoxyphenyl)cyclohexane-1-carboxamide
CID 56973896
4-methoxy-2,3-dihydro-1H-indole-3-carboxylic acid
CID 82277350
(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71405237

Frequently Asked Questions

What is the IUPAC name of 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid (CID 82159257) is 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid is COc1ccc2c(c1OC)C(C(=O)O)CC2N.
What is the InChIKey of 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is NCMIBSHTWWJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-9-4-3-6-8(13)5-7(12(14)15)10(6)11(9)17-2/h3-4,7-8H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 82159257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).