2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid

C12H15NO4 — CID 82496963

IUPAC2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid
SMILESCOc1cc(OC)c2c(c1)C(CC(=O)O)CN2
InChIInChI=1S/C12H15NO4/c1-16-8-4-9-7(3-11(14)15)6-13-12(9)10(5-8)17-2/h4-5,7,13H,3,6H2,1-2H3,(H,14,15)
InChIKeyVEOSKTBTUDPJFN-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.69
Rot. Bonds4

About 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid

2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid (PubChem CID 82496963) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid
PubChem CID82496963
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid
SMILESCOc1cc(OC)c2c(c1)C(CC(=O)O)CN2
InChIInChI=1S/C12H15NO4/c1-16-8-4-9-7(3-11(14)15)6-13-12(9)10(5-8)17-2/h4-5,7,13H,3,6H2,1-2H3,(H,14,15)
InChIKeyVEOSKTBTUDPJFN-UHFFFAOYSA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
2-(4-methoxy-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 82276657
4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 82129525
2-[2-(2,5-dimethoxyphenyl)cyclopentyl]acetic acid
CID 66652406
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
3-amino-5,7-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 82159256
2-(6,8-dimethoxy-1-methyl-3,4-dihydro-2H-quinolin-2-yl)acetic acid
CID 84639890
7,9-dimethoxy-3-propan-2-yl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218198
2-(2-ethyl-3,5-dimethoxyphenyl)acetic acid
CID 117321866
5,7-dimethoxy-1,2-dihydroindol-3-one
CID 96623944

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid (CID 82496963) is 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid is COc1cc(OC)c2c(c1)C(CC(=O)O)CN2.
What is the InChIKey of 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid?
The InChIKey is VEOSKTBTUDPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-8-4-9-7(3-11(14)15)6-13-12(9)10(5-8)17-2/h4-5,7,13H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid?
2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid has a molecular weight of 237.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethoxy-2,3-dihydro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 82496963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).