1-methyl-2-undecylindole-6-carboxylic acid

C21H31NO2 — CID 12797266

IUPAC1-methyl-2-undecylindole-6-carboxylic acid
SMILESCCCCCCCCCCCc1cc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C21H31NO2/c1-3-4-5-6-7-8-9-10-11-12-19-15-17-13-14-18(21(23)24)16-20(17)22(19)2/h13-16H,3-12H2,1-2H3,(H,23,24)
InChIKeyHTRQQTCCZLYTAD-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.95
Rot. Bonds11

About 1-methyl-2-undecylindole-6-carboxylic acid

1-methyl-2-undecylindole-6-carboxylic acid (PubChem CID 12797266) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-methyl-2-undecylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-undecylindole-6-carboxylic acid
PubChem CID12797266
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-methyl-2-undecylindole-6-carboxylic acid
SMILESCCCCCCCCCCCc1cc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C21H31NO2/c1-3-4-5-6-7-8-9-10-11-12-19-15-17-13-14-18(21(23)24)16-20(17)22(19)2/h13-16H,3-12H2,1-2H3,(H,23,24)
InChIKeyHTRQQTCCZLYTAD-UHFFFAOYSA-N
XLogP5.95
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-pentadecylindole-5-carboxylic acid
CID 12797267
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
3,4-didodecylbenzoic acid
CID 71073316
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
2-heptadecylterephthalic acid
CID 19597057
3-hydroxy-4-undecylbenzoic acid
CID 101311225
2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117180404
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
2-(aminomethyl)-1-methylindole-5-carboxylic acid
CID 83832423
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-undecylindole-6-carboxylic acid?
The IUPAC name of 1-methyl-2-undecylindole-6-carboxylic acid (CID 12797266) is 1-methyl-2-undecylindole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-2-undecylindole-6-carboxylic acid?
The canonical SMILES for 1-methyl-2-undecylindole-6-carboxylic acid is CCCCCCCCCCCc1cc2ccc(C(=O)O)cc2n1C.
What is the InChIKey of 1-methyl-2-undecylindole-6-carboxylic acid?
The InChIKey is HTRQQTCCZLYTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-3-4-5-6-7-8-9-10-11-12-19-15-17-13-14-18(21(23)24)16-20(17)22(19)2/h13-16H,3-12H2,1-2H3,(H,23,24).
What are the key properties of 1-methyl-2-undecylindole-6-carboxylic acid?
1-methyl-2-undecylindole-6-carboxylic acid has a molecular weight of 329.48 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-undecylindole-6-carboxylic acid is sourced from PubChem (CID 12797266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).