2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate

C27H30N2O2 — CID 140795114

IUPAC2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1c(-c2ccccc2)n(C)c2ccccc12)C(=O)OCC(CC)CCCC
InChIInChI=1S/C27H30N2O2/c1-5-7-13-20(6-2)19-31-27(30)24(28-3)18-23-22-16-11-12-17-25(22)29(4)26(23)21-14-9-8-10-15-21/h8-12,14-18,20H,5-7,13,19H2,1-2,4H3/b24-18-
InChIKeyIXDTZEFUBUPHBW-MOHJPFBDSA-N
MW414.55 g/mol
LogP6.87
Rot. Bonds9

About 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate

2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate (PubChem CID 140795114) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate
PubChem CID140795114
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1c(-c2ccccc2)n(C)c2ccccc12)C(=O)OCC(CC)CCCC
InChIInChI=1S/C27H30N2O2/c1-5-7-13-20(6-2)19-31-27(30)24(28-3)18-23-22-16-11-12-17-25(22)29(4)26(23)21-14-9-8-10-15-21/h8-12,14-18,20H,5-7,13,19H2,1-2,4H3/b24-18-
InChIKeyIXDTZEFUBUPHBW-MOHJPFBDSA-N
XLogP6.87
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
CID 58931973
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
CID 174681099
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate (CID 140795114) is 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate is [C-]#[N+]/C(=C\c1c(-c2ccccc2)n(C)c2ccccc12)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate?
The InChIKey is IXDTZEFUBUPHBW-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-5-7-13-20(6-2)19-31-27(30)24(28-3)18-23-22-16-11-12-17-25(22)29(4)26(23)21-14-9-8-10-15-21/h8-12,14-18,20H,5-7,13,19H2,1-2,4H3/b24-18-.
What are the key properties of 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate?
2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate has a molecular weight of 414.55 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (Z)-2-isocyano-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoate is sourced from PubChem (CID 140795114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).