[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone

C28H37NO2 — CID 70528535

IUPAC[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone
SMILESCOCCCCCCCCCCCn1c(C)c(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H37NO2/c1-23-27(28(30)24-17-11-10-12-18-24)25-19-13-14-20-26(25)29(23)21-15-8-6-4-3-5-7-9-16-22-31-2/h10-14,17-20H,3-9,15-16,21-22H2,1-2H3
InChIKeyRPOIBWODCQMVTN-UHFFFAOYSA-N
MW419.61 g/mol
LogP7.34
Rot. Bonds14

About [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone

[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone (PubChem CID 70528535) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone
PubChem CID70528535
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone
SMILESCOCCCCCCCCCCCn1c(C)c(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H37NO2/c1-23-27(28(30)24-17-11-10-12-18-24)25-19-13-14-20-26(25)29(23)21-15-8-6-4-3-5-7-9-16-22-31-2/h10-14,17-20H,3-9,15-16,21-22H2,1-2H3
InChIKeyRPOIBWODCQMVTN-UHFFFAOYSA-N
XLogP7.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-1-(7-propoxyheptyl)indol-3-yl]-phenylmethanone
CID 70527772
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
[1-(7-methoxyheptan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526497
[2-methyl-1-(4-pyridin-4-ylsulfinylbutyl)indol-3-yl]-phenylmethanone
CID 70527709
[2-methyl-1-(4-pyridin-2-ylsulfonylbutyl)indol-3-yl]-phenylmethanone
CID 70525577
1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
CID 101086038
[9-(6-bromohexyl)carbazol-3-yl]-phenylmethanone
CID 142738622
[1-(5-fluoropentyl)-2-methylindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 125181409
5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione
CID 58732055

Frequently Asked Questions

What is the IUPAC name of [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone?
The IUPAC name of [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone (CID 70528535) is [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone is COCCCCCCCCCCCn1c(C)c(C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone?
The InChIKey is RPOIBWODCQMVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO2/c1-23-27(28(30)24-17-11-10-12-18-24)25-19-13-14-20-26(25)29(23)21-15-8-6-4-3-5-7-9-16-22-31-2/h10-14,17-20H,3-9,15-16,21-22H2,1-2H3.
What are the key properties of [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone?
[1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone has a molecular weight of 419.61 g/mol, XLogP of 7.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(11-methoxyundecyl)-2-methylindol-3-yl]-phenylmethanone is sourced from PubChem (CID 70528535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).