ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole

C21H22F3NO3 — CID 143654083

IUPACethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole
SMILESCCOC=O.Cc1cc2cc(OCc3ccccc3)ccc2n1CC(F)(F)F
InChIInChI=1S/C18H16F3NO.C3H6O2/c1-13-9-15-10-16(23-11-14-5-3-2-4-6-14)7-8-17(15)22(13)12-18(19,20)21;1-2-5-3-4/h2-10H,11-12H2,1H3;3H,2H2,1H3
InChIKeyCLPSUIOOOHBCCQ-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.27
Rot. Bonds6

About ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole

ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole (PubChem CID 143654083) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole.

Molecular Properties

Compound Nameethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole
PubChem CID143654083
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Nameethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole
SMILESCCOC=O.Cc1cc2cc(OCc3ccccc3)ccc2n1CC(F)(F)F
InChIInChI=1S/C18H16F3NO.C3H6O2/c1-13-9-15-10-16(23-11-14-5-3-2-4-6-14)7-8-17(15)22(13)12-18(19,20)21;1-2-5-3-4/h2-10H,11-12H2,1H3;3H,2H2,1H3
InChIKeyCLPSUIOOOHBCCQ-UHFFFAOYSA-N
XLogP5.27
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
[2,4-bis(phenylmethoxy)phenyl]methyl formate
CID 87851163
[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate
CID 174491603
2-methyl-7-phenylmethoxynaphthalene
CID 90146760
5-fluoro-2-methyl-1-(4-phenylmethoxyphenyl)indole
CID 69299373
3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
CID 70032868
1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
CID 99991385
ethylbenzene;ethyl formate
CID 123765960
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
CID 91403560
ethyl 2-[(6-phenylmethoxynaphthalen-2-yl)methylamino]acetate
CID 86051914
butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate
CID 143581896
2-methyl-1-(2-phenylethyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 99991388

Frequently Asked Questions

What is the IUPAC name of ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole?
The IUPAC name of ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole (CID 143654083) is ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole.
What is the SMILES notation for ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole?
The canonical SMILES for ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole is CCOC=O.Cc1cc2cc(OCc3ccccc3)ccc2n1CC(F)(F)F.
What is the InChIKey of ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole?
The InChIKey is CLPSUIOOOHBCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO.C3H6O2/c1-13-9-15-10-16(23-11-14-5-3-2-4-6-14)7-8-17(15)22(13)12-18(19,20)21;1-2-5-3-4/h2-10H,11-12H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole?
ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole has a molecular weight of 393.41 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;2-methyl-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)indole is sourced from PubChem (CID 143654083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).