2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate

C15H19NO2 — CID 50888695

IUPAC2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate
SMILESCc1[nH]c2cc(C(=O)OCC(C)C)ccc2c1C
InChIInChI=1S/C15H19NO2/c1-9(2)8-18-15(17)12-5-6-13-10(3)11(4)16-14(13)7-12/h5-7,9,16H,8H2,1-4H3
InChIKeyMRGSOJLSMDQZTB-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.60
Rot. Bonds3

About 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate

2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate (PubChem CID 50888695) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate
PubChem CID50888695
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate
SMILESCc1[nH]c2cc(C(=O)OCC(C)C)ccc2c1C
InChIInChI=1S/C15H19NO2/c1-9(2)8-18-15(17)12-5-6-13-10(3)11(4)16-14(13)7-12/h5-7,9,16H,8H2,1-4H3
InChIKeyMRGSOJLSMDQZTB-UHFFFAOYSA-N
XLogP3.60
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-methylpropyl 3-aminobenzoate
CID 15914844
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 9-oxofluorene-2-carboxylate
CID 24619322
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate
CID 59762423

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate?
The IUPAC name of 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate (CID 50888695) is 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate?
The canonical SMILES for 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate is Cc1[nH]c2cc(C(=O)OCC(C)C)ccc2c1C.
What is the InChIKey of 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate?
The InChIKey is MRGSOJLSMDQZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-9(2)8-18-15(17)12-5-6-13-10(3)11(4)16-14(13)7-12/h5-7,9,16H,8H2,1-4H3.
What are the key properties of 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate?
2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,3-dimethyl-1H-indole-6-carboxylate is sourced from PubChem (CID 50888695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).