methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate

C21H33NO2 — CID 12799984

IUPACmethyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
SMILESCCCCCCCCCCCC1CNc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-18-16-22-20-15-17(21(23)24-2)13-14-19(18)20/h13-15,18,22H,3-12,16H2,1-2H3
InChIKeyCHAQHMBOUNYNKW-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.90
Rot. Bonds11

About methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate

methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate (PubChem CID 12799984) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
PubChem CID12799984
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Namemethyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
SMILESCCCCCCCCCCCC1CNc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-18-16-22-20-15-17(21(23)24-2)13-14-19(18)20/h13-15,18,22H,3-12,16H2,1-2H3
InChIKeyCHAQHMBOUNYNKW-UHFFFAOYSA-N
XLogP5.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
CID 12799982
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
CID 70486811
methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334
methyl 3-(6-bromo-2,3-dihydro-1H-indol-3-yl)propanoate
CID 70304985
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
methyl 2-propyl-1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 86099354
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
CID 11075996

Frequently Asked Questions

What is the IUPAC name of methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate (CID 12799984) is methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate is CCCCCCCCCCCC1CNc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate?
The InChIKey is CHAQHMBOUNYNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-18-16-22-20-15-17(21(23)24-2)13-14-19(18)20/h13-15,18,22H,3-12,16H2,1-2H3.
What are the key properties of methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate?
methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate has a molecular weight of 331.50 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate is sourced from PubChem (CID 12799984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).