ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate

C21H23NO2 — CID 110831059

IUPACethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc3cc(C(C)C)ccc32)cc1
InChIInChI=1S/C21H23NO2/c1-4-24-21(23)17-7-5-16(6-8-17)14-22-12-11-19-13-18(15(2)3)9-10-20(19)22/h5-13,15H,4,14H2,1-3H3
InChIKeySDMBMXUUQOHOAX-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.99
Rot. Bonds5

About ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate

ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate (PubChem CID 110831059) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
PubChem CID110831059
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc3cc(C(C)C)ccc32)cc1
InChIInChI=1S/C21H23NO2/c1-4-24-21(23)17-7-5-16(6-8-17)14-22-12-11-19-13-18(15(2)3)9-10-20(19)22/h5-13,15H,4,14H2,1-3H3
InChIKeySDMBMXUUQOHOAX-UHFFFAOYSA-N
XLogP4.99
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(5-propan-2-ylindol-1-yl)ethanone
CID 110831104
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid
CID 123395211
ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29127327
[1-[(4-ethylphenyl)methyl]indol-5-yl]methanol
CID 102912425
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate (CID 110831059) is ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate is CCOC(=O)c1ccc(Cn2ccc3cc(C(C)C)ccc32)cc1.
What is the InChIKey of ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate?
The InChIKey is SDMBMXUUQOHOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-24-21(23)17-7-5-16(6-8-17)14-22-12-11-19-13-18(15(2)3)9-10-20(19)22/h5-13,15H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate?
ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate has a molecular weight of 321.42 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 110831059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).