3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid

C53H50N2O8 — CID 160855671

IUPAC3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid
SMILESCC1=Cc2cc(C(=O)O)ccc2C1.CC1=Cc2ccc(C(=O)O)cc2C1.CC1=Cc2cccc(C(=O)O)c2C1.Cc1cc2c(C(=O)O)cccc2[nH]1.Cc1ccc2c(C)c[nH]c2c1
InChIInChI=1S/3C11H10O2.C10H9NO2.C10H11N/c2*1-7-4-8-2-3-9(11(12)13)6-10(8)5-7;1-7-5-8-3-2-4-9(11(12)13)10(8)6-7;1-6-5-8-7(10(12)13)3-2-4-9(8)11-6;1-7-3-4-9-8(2)6-11-10(9)5-7/h2-3,5-6H,4H2,1H3,(H,12,13);2-4,6H,5H2,1H3,(H,12,13);2-5H,6H2,1H3,(H,12,13);2-5,11H,1H3,(H,12,13);3-6,11H,1-2H3
InChIKeySJUVMEUPKBXWKO-UHFFFAOYSA-N
MW842.99 g/mol
LogP11.99
Rot. Bonds4

About 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid

3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid (PubChem CID 160855671) has the molecular formula C53H50N2O8 and a molecular weight of 842.99 g/mol. Its IUPAC name is 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid
PubChem CID160855671
Molecular FormulaC53H50N2O8
Molecular Weight842.99 g/mol
Exact Mass842.36
IUPAC Name3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid
SMILESCC1=Cc2cc(C(=O)O)ccc2C1.CC1=Cc2ccc(C(=O)O)cc2C1.CC1=Cc2cccc(C(=O)O)c2C1.Cc1cc2c(C(=O)O)cccc2[nH]1.Cc1ccc2c(C)c[nH]c2c1
InChIInChI=1S/3C11H10O2.C10H9NO2.C10H11N/c2*1-7-4-8-2-3-9(11(12)13)6-10(8)5-7;1-7-5-8-3-2-4-9(11(12)13)10(8)6-7;1-6-5-8-7(10(12)13)3-2-4-9(8)11-6;1-7-3-4-9-8(2)6-11-10(9)5-7/h2-3,5-6H,4H2,1H3,(H,12,13);2-4,6H,5H2,1H3,(H,12,13);2-5H,6H2,1H3,(H,12,13);2-5,11H,1H3,(H,12,13);3-6,11H,1-2H3
InChIKeySJUVMEUPKBXWKO-UHFFFAOYSA-N
XLogP11.99
TPSA180.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.99
LogP ≤ 511.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid with MolForge

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Related Compounds

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3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid?
The IUPAC name of 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid (CID 160855671) is 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid?
The canonical SMILES for 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid is CC1=Cc2cc(C(=O)O)ccc2C1.CC1=Cc2ccc(C(=O)O)cc2C1.CC1=Cc2cccc(C(=O)O)c2C1.Cc1cc2c(C(=O)O)cccc2[nH]1.Cc1ccc2c(C)c[nH]c2c1.
What is the InChIKey of 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid?
The InChIKey is SJUVMEUPKBXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H10O2.C10H9NO2.C10H11N/c2*1-7-4-8-2-3-9(11(12)13)6-10(8)5-7;1-7-5-8-3-2-4-9(11(12)13)10(8)6-7;1-6-5-8-7(10(12)13)3-2-4-9(8)11-6;1-7-3-4-9-8(2)6-11-10(9)5-7/h2-3,5-6H,4H2,1H3,(H,12,13);2-4,6H,5H2,1H3,(H,12,13);2-5H,6H2,1H3,(H,12,13);2-5,11H,1H3,(H,12,13);3-6,11H,1-2H3.
What are the key properties of 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid?
3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid has a molecular weight of 842.99 g/mol, XLogP of 11.99, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1H-indole;2-methyl-1H-indene-5-carboxylic acid;2-methyl-3H-indene-4-carboxylic acid;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole-4-carboxylic acid is sourced from PubChem (CID 160855671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).