2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid

C19H17NO4 — CID 3924560

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(C)c2c(CC(=O)O)c(-c3ccc4c(c3)OCO4)[nH]c12
InChIInChI=1S/C19H17NO4/c1-10-3-4-11(2)18-17(10)13(8-16(21)22)19(20-18)12-5-6-14-15(7-12)24-9-23-14/h3-7,20H,8-9H2,1-2H3,(H,21,22)
InChIKeyCNUNQWYHXQMXJC-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.81
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid

2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid (PubChem CID 3924560) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
PubChem CID3924560
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCc1ccc(C)c2c(CC(=O)O)c(-c3ccc4c(c3)OCO4)[nH]c12
InChIInChI=1S/C19H17NO4/c1-10-3-4-11(2)18-17(10)13(8-16(21)22)19(20-18)12-5-6-14-15(7-12)24-9-23-14/h3-7,20H,8-9H2,1-2H3,(H,21,22)
InChIKeyCNUNQWYHXQMXJC-UHFFFAOYSA-N
XLogP3.81
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,7-dimethyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3667771
2-[2-(3-bromophenyl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4993473
2-[4-chloro-2-(3,4-dichlorophenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5207685
2-[2-(1,3-benzodioxol-5-yl)-5-bromo-1H-indol-3-yl]acetic acid
CID 5126249
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204
2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid
CID 5203529
4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4017312
2-[4-chloro-2-(4-ethylphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 5039749
2-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 4569862
2-[4-chloro-2-(3-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3934205
2-[4,6-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3967838

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid (CID 3924560) is 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid is Cc1ccc(C)c2c(CC(=O)O)c(-c3ccc4c(c3)OCO4)[nH]c12.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
The InChIKey is CNUNQWYHXQMXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-10-3-4-11(2)18-17(10)13(8-16(21)22)19(20-18)12-5-6-14-15(7-12)24-9-23-14/h3-7,20H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid?
2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid has a molecular weight of 323.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3924560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).