methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate

C25H27N3O4 — CID 78839863

IUPACmethyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)/C(C#N)=C/c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C25H27N3O4/c1-16-11-20(17(2)28(16)15-22-5-4-10-32-22)13-21(14-26)24(29)27-9-8-18-12-19(25(30)31-3)6-7-23(18)27/h6-7,11-13,22H,4-5,8-10,15H2,1-3H3/b21-13+
InChIKeyXWLWAQABZIMJQV-FYJGNVAPSA-N
MW433.51 g/mol
LogP3.57
Rot. Bonds5

About methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 78839863) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
PubChem CID78839863
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namemethyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)/C(C#N)=C/c1cc(C)n(CC2CCCO2)c1C
InChIInChI=1S/C25H27N3O4/c1-16-11-20(17(2)28(16)15-22-5-4-10-32-22)13-21(14-26)24(29)27-9-8-18-12-19(25(30)31-3)6-7-23(18)27/h6-7,11-13,22H,4-5,8-10,15H2,1-3H3/b21-13+
InChIKeyXWLWAQABZIMJQV-FYJGNVAPSA-N
XLogP3.57
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
(E)-N-(4-acetylphenyl)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8712796
4-[[(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8884799
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
oxan-2-ylmethyl (Z)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoate
CID 78769309
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961416
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78773977
(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 75362510
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961340
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 8988173

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate (CID 78839863) is methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)/C(C#N)=C/c1cc(C)n(CC2CCCO2)c1C.
What is the InChIKey of methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is XWLWAQABZIMJQV-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-11-20(17(2)28(16)15-22-5-4-10-32-22)13-21(14-26)24(29)27-9-8-18-12-19(25(30)31-3)6-7-23(18)27/h6-7,11-13,22H,4-5,8-10,15H2,1-3H3/b21-13+.
What are the key properties of methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 78839863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).