ethyl 2-undecyl-1H-indole-6-carboxylate

C22H33NO2 — CID 12799929

IUPACethyl 2-undecyl-1H-indole-6-carboxylate
SMILESCCCCCCCCCCCc1cc2ccc(C(=O)OCC)cc2[nH]1
InChIInChI=1S/C22H33NO2/c1-3-5-6-7-8-9-10-11-12-13-20-16-18-14-15-19(17-21(18)23-20)22(24)25-4-2/h14-17,23H,3-13H2,1-2H3
InChIKeyHAWLPCIHVDVYGS-UHFFFAOYSA-N
MW343.51 g/mol
LogP6.42
Rot. Bonds12

About ethyl 2-undecyl-1H-indole-6-carboxylate

ethyl 2-undecyl-1H-indole-6-carboxylate (PubChem CID 12799929) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is ethyl 2-undecyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-undecyl-1H-indole-6-carboxylate
PubChem CID12799929
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Nameethyl 2-undecyl-1H-indole-6-carboxylate
SMILESCCCCCCCCCCCc1cc2ccc(C(=O)OCC)cc2[nH]1
InChIInChI=1S/C22H33NO2/c1-3-5-6-7-8-9-10-11-12-13-20-16-18-14-15-19(17-21(18)23-20)22(24)25-4-2/h14-17,23H,3-13H2,1-2H3
InChIKeyHAWLPCIHVDVYGS-UHFFFAOYSA-N
XLogP6.42
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.42
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

ethyl 2-heptyl-1H-indole-6-carboxylate
CID 12799931
butyl 2-dodecyl-1H-indole-6-carboxylate
CID 12799939
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
ethyl 4-octylbenzoate
CID 19591720
ethyl 3-amino-4-pentylbenzoate
CID 86672311
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 3-(dimethylamino)-4-pentylbenzoate
CID 70815277
formamide;2-pentyl-1H-indole;piperazine
CID 174799337
2-pentyl-1H-indole;piperazine-1-carboxamide
CID 174799325
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029

Frequently Asked Questions

What is the IUPAC name of ethyl 2-undecyl-1H-indole-6-carboxylate?
The IUPAC name of ethyl 2-undecyl-1H-indole-6-carboxylate (CID 12799929) is ethyl 2-undecyl-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 2-undecyl-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 2-undecyl-1H-indole-6-carboxylate is CCCCCCCCCCCc1cc2ccc(C(=O)OCC)cc2[nH]1.
What is the InChIKey of ethyl 2-undecyl-1H-indole-6-carboxylate?
The InChIKey is HAWLPCIHVDVYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-3-5-6-7-8-9-10-11-12-13-20-16-18-14-15-19(17-21(18)23-20)22(24)25-4-2/h14-17,23H,3-13H2,1-2H3.
What are the key properties of ethyl 2-undecyl-1H-indole-6-carboxylate?
ethyl 2-undecyl-1H-indole-6-carboxylate has a molecular weight of 343.51 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-undecyl-1H-indole-6-carboxylate is sourced from PubChem (CID 12799929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).