(E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol

C19H22F2N2O5 — CID 175922591

IUPAC(E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2c[nH]c3cc(F)c(F)cc23)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18F2N2O.C4H4O4/c1-15(20)3-5-19(9-15)4-2-10-8-18-14-7-13(17)12(16)6-11(10)14;5-3(6)1-2-4(7)8/h6-8,18,20H,2-5,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZJALPVVFBQBHI-WLHGVMLRSA-N
MW396.39 g/mol
LogP2.16
Rot. Bonds5

About (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol

(E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol (PubChem CID 175922591) has the molecular formula C19H22F2N2O5 and a molecular weight of 396.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
PubChem CID175922591
Molecular FormulaC19H22F2N2O5
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name(E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2c[nH]c3cc(F)c(F)cc23)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18F2N2O.C4H4O4/c1-15(20)3-5-19(9-15)4-2-10-8-18-14-7-13(17)12(16)6-11(10)14;5-3(6)1-2-4(7)8/h6-8,18,20H,2-5,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZJALPVVFBQBHI-WLHGVMLRSA-N
XLogP2.16
TPSA113.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol (CID 175922591) is (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(CCc2c[nH]c3cc(F)c(F)cc23)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
The InChIKey is IZJALPVVFBQBHI-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H18F2N2O.C4H4O4/c1-15(20)3-5-19(9-15)4-2-10-8-18-14-7-13(17)12(16)6-11(10)14;5-3(6)1-2-4(7)8/h6-8,18,20H,2-5,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
(E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol has a molecular weight of 396.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 175922591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).