benzyl 2,3-dimethyl-1H-indole-5-carboxylate

C18H17NO2 — CID 50888023

IUPACbenzyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3ccccc3)cc2c1C
InChIInChI=1S/C18H17NO2/c1-12-13(2)19-17-9-8-15(10-16(12)17)18(20)21-11-14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3
InChIKeyVLPUNDTXLHNWOY-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.14
Rot. Bonds3

About benzyl 2,3-dimethyl-1H-indole-5-carboxylate

benzyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 50888023) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID50888023
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namebenzyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3ccccc3)cc2c1C
InChIInChI=1S/C18H17NO2/c1-12-13(2)19-17-9-8-15(10-16(12)17)18(20)21-11-14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3
InChIKeyVLPUNDTXLHNWOY-UHFFFAOYSA-N
XLogP4.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.14
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

[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080433
(2-benzamido-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 9113754
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18104064
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18130420
(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 33002914
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 71920587

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of benzyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 50888023) is benzyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for benzyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for benzyl 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCc3ccccc3)cc2c1C.
What is the InChIKey of benzyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is VLPUNDTXLHNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-13(2)19-17-9-8-15(10-16(12)17)18(20)21-11-14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3.
What are the key properties of benzyl 2,3-dimethyl-1H-indole-5-carboxylate?
benzyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 50888023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).