methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate

C18H27NO2 — CID 12799982

IUPACmethyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
SMILESCCCCCCCCC1CNc2ccc(C(=O)OC)cc21
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-7-8-9-15-13-19-17-11-10-14(12-16(15)17)18(20)21-2/h10-12,15,19H,3-9,13H2,1-2H3
InChIKeyFONRETIKQFAYQN-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.73
Rot. Bonds8

About methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate

methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate (PubChem CID 12799982) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
PubChem CID12799982
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
SMILESCCCCCCCCC1CNc2ccc(C(=O)OC)cc21
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-7-8-9-15-13-19-17-11-10-14(12-16(15)17)18(20)21-2/h10-12,15,19H,3-9,13H2,1-2H3
InChIKeyFONRETIKQFAYQN-UHFFFAOYSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.73
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-undecyl-2,3-dihydro-1H-indole-6-carboxylate
CID 12799984
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
CID 70486811
5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 71126385
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]octanamide
CID 43125233
methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334

Frequently Asked Questions

What is the IUPAC name of methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate (CID 12799982) is methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate is CCCCCCCCC1CNc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate?
The InChIKey is FONRETIKQFAYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-5-6-7-8-9-15-13-19-17-11-10-14(12-16(15)17)18(20)21-2/h10-12,15,19H,3-9,13H2,1-2H3.
What are the key properties of methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate?
methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate is sourced from PubChem (CID 12799982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).