1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate

C21H22FNO2 — CID 23393786

IUPAC1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate
SMILESCCCc1ccc2[nH]c(C)c(C(=O)OC(C)c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H22FNO2/c1-4-5-15-6-11-19-18(12-15)20(13(2)23-19)21(24)25-14(3)16-7-9-17(22)10-8-16/h6-12,14,23H,4-5H2,1-3H3
InChIKeyBFTZTDXSQNRFAS-UHFFFAOYSA-N
MW339.41 g/mol
LogP5.49
Rot. Bonds5

About 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate

1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate (PubChem CID 23393786) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate
PubChem CID23393786
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate
SMILESCCCc1ccc2[nH]c(C)c(C(=O)OC(C)c3ccc(F)cc3)c2c1
InChIInChI=1S/C21H22FNO2/c1-4-5-15-6-11-19-18(12-15)20(13(2)23-19)21(24)25-14(3)16-7-9-17(22)10-8-16/h6-12,14,23H,4-5H2,1-3H3
InChIKeyBFTZTDXSQNRFAS-UHFFFAOYSA-N
XLogP5.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10296631
1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
CID 23393770
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339
1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate
CID 91138238
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
CID 59999368
benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
CID 160718539
1-(5-fluoro-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82079500
1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 22311954
1-(2,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
CID 23393747
2-methyl-3-propan-2-yl-6-propyl-1H-quinolin-4-one
CID 62915868
1-(4-fluorophenyl)ethyl 2-methylbutanoate
CID 174934035

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate (CID 23393786) is 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate is CCCc1ccc2[nH]c(C)c(C(=O)OC(C)c3ccc(F)cc3)c2c1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate?
The InChIKey is BFTZTDXSQNRFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-4-5-15-6-11-19-18(12-15)20(13(2)23-19)21(24)25-14(3)16-7-9-17(22)10-8-16/h6-12,14,23H,4-5H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate?
1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate is sourced from PubChem (CID 23393786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).