undecan-5-yl 1H-indole-3-carboxylate

C20H29NO2 — CID 151684250

IUPACundecan-5-yl 1H-indole-3-carboxylate
SMILESCCCCCCC(CCCC)OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H29NO2/c1-3-5-7-8-12-16(11-6-4-2)23-20(22)18-15-21-19-14-10-9-13-17(18)19/h9-10,13-16,21H,3-8,11-12H2,1-2H3
InChIKeyRBERHKBSGIDFFD-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.85
Rot. Bonds10

About undecan-5-yl 1H-indole-3-carboxylate

undecan-5-yl 1H-indole-3-carboxylate (PubChem CID 151684250) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is undecan-5-yl 1H-indole-3-carboxylate.

Molecular Properties

Compound Nameundecan-5-yl 1H-indole-3-carboxylate
PubChem CID151684250
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nameundecan-5-yl 1H-indole-3-carboxylate
SMILESCCCCCCC(CCCC)OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H29NO2/c1-3-5-7-8-12-16(11-6-4-2)23-20(22)18-15-21-19-14-10-9-13-17(18)19/h9-10,13-16,21H,3-8,11-12H2,1-2H3
InChIKeyRBERHKBSGIDFFD-UHFFFAOYSA-N
XLogP5.85
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.85
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

ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
tetradecan-5-yl 2-methylbenzoate
CID 531583
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
pentadecan-5-yl 2-methoxybenzoate
CID 531554
tetradecan-4-yl 2-chlorobenzoate
CID 531605
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728

Frequently Asked Questions

What is the IUPAC name of undecan-5-yl 1H-indole-3-carboxylate?
The IUPAC name of undecan-5-yl 1H-indole-3-carboxylate (CID 151684250) is undecan-5-yl 1H-indole-3-carboxylate.
What is the SMILES notation for undecan-5-yl 1H-indole-3-carboxylate?
The canonical SMILES for undecan-5-yl 1H-indole-3-carboxylate is CCCCCCC(CCCC)OC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of undecan-5-yl 1H-indole-3-carboxylate?
The InChIKey is RBERHKBSGIDFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-3-5-7-8-12-16(11-6-4-2)23-20(22)18-15-21-19-14-10-9-13-17(18)19/h9-10,13-16,21H,3-8,11-12H2,1-2H3.
What are the key properties of undecan-5-yl 1H-indole-3-carboxylate?
undecan-5-yl 1H-indole-3-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-5-yl 1H-indole-3-carboxylate is sourced from PubChem (CID 151684250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).