(E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide

C27H31BrFN3O — CID 44533363

IUPAC(E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(Br)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H31BrFN3O/c28-24-18-20(8-10-25(24)29)9-11-27(33)30-14-4-1-5-15-32-16-12-21(13-17-32)23-19-31-26-7-3-2-6-22(23)26/h2-3,6-11,18-19,21,31H,1,4-5,12-17H2,(H,30,33)/b11-9+
InChIKeyWKYDCISPEYFOET-PKNBQFBNSA-N
MW512.47 g/mol
LogP6.25
Rot. Bonds9

About (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533363) has the molecular formula C27H31BrFN3O and a molecular weight of 512.47 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533363
Molecular FormulaC27H31BrFN3O
Molecular Weight512.47 g/mol
Exact Mass511.16
IUPAC Name(E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(Br)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H31BrFN3O/c28-24-18-20(8-10-25(24)29)9-11-27(33)30-14-4-1-5-15-32-16-12-21(13-17-32)23-19-31-26-7-3-2-6-22(23)26/h2-3,6-11,18-19,21,31H,1,4-5,12-17H2,(H,30,33)/b11-9+
InChIKeyWKYDCISPEYFOET-PKNBQFBNSA-N
XLogP6.25
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide (CID 44533363) is (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(F)c(Br)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is WKYDCISPEYFOET-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H31BrFN3O/c28-24-18-20(8-10-25(24)29)9-11-27(33)30-14-4-1-5-15-32-16-12-21(13-17-32)23-19-31-26-7-3-2-6-22(23)26/h2-3,6-11,18-19,21,31H,1,4-5,12-17H2,(H,30,33)/b11-9+.
What are the key properties of (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 512.47 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-fluorophenyl)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).