2-methyloctyl 1-propan-2-ylindole-4-carboxylate

C21H31NO2 — CID 166326641

IUPAC2-methyloctyl 1-propan-2-ylindole-4-carboxylate
SMILESCCCCCCC(C)COC(=O)c1cccc2c1ccn2C(C)C
InChIInChI=1S/C21H31NO2/c1-5-6-7-8-10-17(4)15-24-21(23)19-11-9-12-20-18(19)13-14-22(20)16(2)3/h9,11-14,16-17H,5-8,10,15H2,1-4H3
InChIKeyAKYKNOVMOVSIJA-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.99
Rot. Bonds9

About 2-methyloctyl 1-propan-2-ylindole-4-carboxylate

2-methyloctyl 1-propan-2-ylindole-4-carboxylate (PubChem CID 166326641) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-methyloctyl 1-propan-2-ylindole-4-carboxylate.

Molecular Properties

Compound Name2-methyloctyl 1-propan-2-ylindole-4-carboxylate
PubChem CID166326641
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-methyloctyl 1-propan-2-ylindole-4-carboxylate
SMILESCCCCCCC(C)COC(=O)c1cccc2c1ccn2C(C)C
InChIInChI=1S/C21H31NO2/c1-5-6-7-8-10-17(4)15-24-21(23)19-11-9-12-20-18(19)13-14-22(20)16(2)3/h9,11-14,16-17H,5-8,10,15H2,1-4H3
InChIKeyAKYKNOVMOVSIJA-UHFFFAOYSA-N
XLogP5.99
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.99
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-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
octan-2-yl naphthalene-1-carboxylate
CID 152706157
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
2-hexyldecyl 2-ethylbenzoate
CID 139434549
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
N-[3-(dimethylamino)propyl]-1-propan-2-ylindole-4-carboxamide
CID 71702177
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318438
2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318453

Frequently Asked Questions

What is the IUPAC name of 2-methyloctyl 1-propan-2-ylindole-4-carboxylate?
The IUPAC name of 2-methyloctyl 1-propan-2-ylindole-4-carboxylate (CID 166326641) is 2-methyloctyl 1-propan-2-ylindole-4-carboxylate.
What is the SMILES notation for 2-methyloctyl 1-propan-2-ylindole-4-carboxylate?
The canonical SMILES for 2-methyloctyl 1-propan-2-ylindole-4-carboxylate is CCCCCCC(C)COC(=O)c1cccc2c1ccn2C(C)C.
What is the InChIKey of 2-methyloctyl 1-propan-2-ylindole-4-carboxylate?
The InChIKey is AKYKNOVMOVSIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-5-6-7-8-10-17(4)15-24-21(23)19-11-9-12-20-18(19)13-14-22(20)16(2)3/h9,11-14,16-17H,5-8,10,15H2,1-4H3.
What are the key properties of 2-methyloctyl 1-propan-2-ylindole-4-carboxylate?
2-methyloctyl 1-propan-2-ylindole-4-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctyl 1-propan-2-ylindole-4-carboxylate is sourced from PubChem (CID 166326641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).