1-methyl-2-pentadecylindole-5-carboxylic acid

C25H39NO2 — CID 12797267

IUPAC1-methyl-2-pentadecylindole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCc1cc2cc(C(=O)O)ccc2n1C
InChIInChI=1S/C25H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20-22-19-21(25(27)28)17-18-24(22)26(23)2/h17-20H,3-16H2,1-2H3,(H,27,28)
InChIKeyUXKWBUIOQRRZFS-UHFFFAOYSA-N
MW385.59 g/mol
LogP7.51
Rot. Bonds15

About 1-methyl-2-pentadecylindole-5-carboxylic acid

1-methyl-2-pentadecylindole-5-carboxylic acid (PubChem CID 12797267) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 1-methyl-2-pentadecylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-pentadecylindole-5-carboxylic acid
PubChem CID12797267
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name1-methyl-2-pentadecylindole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCc1cc2cc(C(=O)O)ccc2n1C
InChIInChI=1S/C25H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20-22-19-21(25(27)28)17-18-24(22)26(23)2/h17-20H,3-16H2,1-2H3,(H,27,28)
InChIKeyUXKWBUIOQRRZFS-UHFFFAOYSA-N
XLogP7.51
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 57.51
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-undecylindole-6-carboxylic acid
CID 12797266
2-(aminomethyl)-1-methylindole-5-carboxylic acid
CID 83832423
2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid
CID 117176930
1-methyl-2-pentylindol-5-amine
CID 150191392
2-(azepan-1-ylmethyl)-1-methylindole-5-carboxylic acid
CID 117176936
3,4-didodecylbenzoic acid
CID 71073316
2-heptadecylterephthalic acid
CID 19597057
3-hydroxy-4-undecylbenzoic acid
CID 101311225
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pentadecylindole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-pentadecylindole-5-carboxylic acid (CID 12797267) is 1-methyl-2-pentadecylindole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-pentadecylindole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-pentadecylindole-5-carboxylic acid is CCCCCCCCCCCCCCCc1cc2cc(C(=O)O)ccc2n1C.
What is the InChIKey of 1-methyl-2-pentadecylindole-5-carboxylic acid?
The InChIKey is UXKWBUIOQRRZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-20-22-19-21(25(27)28)17-18-24(22)26(23)2/h17-20H,3-16H2,1-2H3,(H,27,28).
What are the key properties of 1-methyl-2-pentadecylindole-5-carboxylic acid?
1-methyl-2-pentadecylindole-5-carboxylic acid has a molecular weight of 385.59 g/mol, XLogP of 7.51, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentadecylindole-5-carboxylic acid is sourced from PubChem (CID 12797267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).