2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid

C12H14N2O4 — CID 10586748

IUPAC2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cc(N)c2c(CC(=O)O)c[nH]c2c1OC
InChIInChI=1S/C12H14N2O4/c1-17-8-4-7(13)10-6(3-9(15)16)5-14-11(10)12(8)18-2/h4-5,14H,3,13H2,1-2H3,(H,15,16)
InChIKeyBDDAPHAZROCMGY-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.39
Rot. Bonds4

About 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid

2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid (PubChem CID 10586748) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid
PubChem CID10586748
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid
SMILESCOc1cc(N)c2c(CC(=O)O)c[nH]c2c1OC
InChIInChI=1S/C12H14N2O4/c1-17-8-4-7(13)10-6(3-9(15)16)5-14-11(10)12(8)18-2/h4-5,14H,3,13H2,1-2H3,(H,15,16)
InChIKeyBDDAPHAZROCMGY-UHFFFAOYSA-N
XLogP1.39
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
7-amino-4-methoxy-3-methyl-1H-indole-5-carboxylic acid
CID 84685476
2-(4,7-dimethyl-1H-indol-3-yl)acetic acid
CID 22751
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2-(3,4-dimethoxythiophen-2-yl)acetic acid
CID 96761580
2-(3,4-diamino-2-methoxyphenyl)acetic acid
CID 171010615
2-(3-bromo-2-fluoro-4,5-dimethoxyphenyl)acetic acid
CID 117472876
2-(4-amino-3-chloro-5-methoxyphenyl)acetic acid
CID 91620100

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid (CID 10586748) is 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid is COc1cc(N)c2c(CC(=O)O)c[nH]c2c1OC.
What is the InChIKey of 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid?
The InChIKey is BDDAPHAZROCMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-8-4-7(13)10-6(3-9(15)16)5-14-11(10)12(8)18-2/h4-5,14H,3,13H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid?
2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid has a molecular weight of 250.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6,7-dimethoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 10586748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).