ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate

C25H32N2O2 — CID 57252744

IUPACethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CC(C)N)c2c1
InChIInChI=1S/C25H32N2O2/c1-7-29-24(28)25(5,6)19-8-9-22-20(14-19)21(13-17(4)26)23(27-22)18-11-15(2)10-16(3)12-18/h8-12,14,17,27H,7,13,26H2,1-6H3
InChIKeyLTLZJOMMNKNVPV-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.18
Rot. Bonds6

About ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate

ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate (PubChem CID 57252744) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate
PubChem CID57252744
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nameethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CC(C)N)c2c1
InChIInChI=1S/C25H32N2O2/c1-7-29-24(28)25(5,6)19-8-9-22-20(14-19)21(13-17(4)26)23(27-22)18-11-15(2)10-16(3)12-18/h8-12,14,17,27H,7,13,26H2,1-6H3
InChIKeyLTLZJOMMNKNVPV-UHFFFAOYSA-N
XLogP5.18
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

18-Methoxycoronaridine
CID 15479177
2-(2-(3,5-dimethylphenyl)-3-{2-[4-(4-methanesulfonylamino-phenyl)butylamino]ethyl}-1H-indol-5-yl)-2-methylpropionic acid ethyl ester
CID 44293054
3-[2-(2,5-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738582
6,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
CID 827439
Ethyl 4-(1h-indol-3-yl)butanoate
CID 292652
Stemmadenine
CID 57506220
2-[4-(1H-Indol-5-yl)-phenyl]-propionic acid
CID 44336354
ethyl 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]propanoate
CID 44293071
3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164616580
3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164617551
3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164619456
2,2,2-trifluoroethyl 2-{[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]carbamoyl}cyclohexanecarboxylate
CID 4001842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate (CID 57252744) is ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CC(C)N)c2c1.
What is the InChIKey of ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate?
The InChIKey is LTLZJOMMNKNVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-7-29-24(28)25(5,6)19-8-9-22-20(14-19)21(13-17(4)26)23(27-22)18-11-15(2)10-16(3)12-18/h8-12,14,17,27H,7,13,26H2,1-6H3.
What are the key properties of ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate?
ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate has a molecular weight of 392.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 57252744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).