methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate

C23H23FN2O5S — CID 166410184

IUPACmethyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)N3CC(S(=O)(=O)F)CC3C(=O)OC)ccc21
InChIInChI=1S/C23H23FN2O5S/c1-3-25-19-7-5-4-6-17(19)18-12-15(8-10-20(18)25)9-11-22(27)26-14-16(32(24,29)30)13-21(26)23(28)31-2/h4-12,16,21H,3,13-14H2,1-2H3/b11-9+
InChIKeyKASMGHQQMDZKAR-PKNBQFBNSA-N
MW458.51 g/mol
LogP3.27
Rot. Bonds5

About methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate

methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate (PubChem CID 166410184) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate
PubChem CID166410184
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Namemethyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)N3CC(S(=O)(=O)F)CC3C(=O)OC)ccc21
InChIInChI=1S/C23H23FN2O5S/c1-3-25-19-7-5-4-6-17(19)18-12-15(8-10-20(18)25)9-11-22(27)26-14-16(32(24,29)30)13-21(26)23(28)31-2/h4-12,16,21H,3,13-14H2,1-2H3/b11-9+
InChIKeyKASMGHQQMDZKAR-PKNBQFBNSA-N
XLogP3.27
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate (CID 166410184) is methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate is CCn1c2ccccc2c2cc(/C=C/C(=O)N3CC(S(=O)(=O)F)CC3C(=O)OC)ccc21.
What is the InChIKey of methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate?
The InChIKey is KASMGHQQMDZKAR-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-3-25-19-7-5-4-6-17(19)18-12-15(8-10-20(18)25)9-11-22(27)26-14-16(32(24,29)30)13-21(26)23(28)31-2/h4-12,16,21H,3,13-14H2,1-2H3/b11-9+.
What are the key properties of methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate?
methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]-4-fluorosulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 166410184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).