trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate

C18H19NO3 — CID 10827850

IUPACtrans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C18H19NO3/c1-3-22-18(21)15-10-14(15)17(20)9-8-12-11-19(2)16-7-5-4-6-13(12)16/h4-9,11,14-15H,3,10H2,1-2H3/b9-8+/t14-,15-/m0/s1
InChIKeyICUCOOUNBJWACB-JJGIJDNGSA-N
MW297.35 g/mol
LogP2.96
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate (PubChem CID 10827850) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate
PubChem CID10827850
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nametrans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)/C=C/c1cn(C)c2ccccc12
InChIInChI=1S/C18H19NO3/c1-3-22-18(21)15-10-14(15)17(20)9-8-12-11-19(2)16-7-5-4-6-13(12)16/h4-9,11,14-15H,3,10H2,1-2H3/b9-8+/t14-,15-/m0/s1
InChIKeyICUCOOUNBJWACB-JJGIJDNGSA-N
XLogP2.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate
CID 10539395
ethyl 3,3-bis(1-methylindol-3-yl)prop-2-enoate
CID 102424290
ethyl (E)-3-[1-(4-oxobutyl)indol-3-yl]prop-2-enoate
CID 135086101
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 34882734
[(E)-1-ethoxy-2-(1-methylindol-3-yl)ethenoxy]-trimethylsilane
CID 23559623
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate (CID 10827850) is trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C(=O)/C=C/c1cn(C)c2ccccc12.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate?
The InChIKey is ICUCOOUNBJWACB-JJGIJDNGSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-22-18(21)15-10-14(15)17(20)9-8-12-11-19(2)16-7-5-4-6-13(12)16/h4-9,11,14-15H,3,10H2,1-2H3/b9-8+/t14-,15-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10827850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).