trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C22H21NO3 — CID 40533854

IUPACtrans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C22H21NO3/c1-14-12-17(14)22(25)26-13-19(24)20-16-10-6-7-11-18(16)23(2)21(20)15-8-4-3-5-9-15/h3-11,14,17H,12-13H2,1-2H3/t14-,17-/m0/s1
InChIKeyWXZSTUOCEWEPDV-YOEHRIQHSA-N
MW347.41 g/mol
LogP4.23
Rot. Bonds5

About trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 40533854) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID40533854
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Nametrans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C22H21NO3/c1-14-12-17(14)22(25)26-13-19(24)20-16-10-6-7-11-18(16)23(2)21(20)15-8-4-3-5-9-15/h3-11,14,17H,12-13H2,1-2H3/t14-,17-/m0/s1
InChIKeyWXZSTUOCEWEPDV-YOEHRIQHSA-N
XLogP4.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 40533854) is trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1C[C@@H]1C(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12.
What is the InChIKey of trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is WXZSTUOCEWEPDV-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H21NO3/c1-14-12-17(14)22(25)26-13-19(24)20-16-10-6-7-11-18(16)23(2)21(20)15-8-4-3-5-9-15/h3-11,14,17H,12-13H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 40533854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).