(E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid

C29H36N2O2 — CID 23444897

IUPAC(E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid
SMILESCCCCCn1cc(C2CCN(CCc3ccc(/C=C/C(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H36N2O2/c1-2-3-6-18-31-22-27(26-7-4-5-8-28(26)31)25-16-20-30(21-17-25)19-15-24-11-9-23(10-12-24)13-14-29(32)33/h4-5,7-14,22,25H,2-3,6,15-21H2,1H3,(H,32,33)/b14-13+
InChIKeyWJOOEDOCJSIGIS-BUHFOSPRSA-N
MW444.62 g/mol
LogP6.35
Rot. Bonds10

About (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid (PubChem CID 23444897) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid
PubChem CID23444897
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid
SMILESCCCCCn1cc(C2CCN(CCc3ccc(/C=C/C(=O)O)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H36N2O2/c1-2-3-6-18-31-22-27(26-7-4-5-8-28(26)31)25-16-20-30(21-17-25)19-15-24-11-9-23(10-12-24)13-14-29(32)33/h4-5,7-14,22,25H,2-3,6,15-21H2,1H3,(H,32,33)/b14-13+
InChIKeyWJOOEDOCJSIGIS-BUHFOSPRSA-N
XLogP6.35
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid (CID 23444897) is (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid is CCCCCn1cc(C2CCN(CCc3ccc(/C=C/C(=O)O)cc3)CC2)c2ccccc21.
What is the InChIKey of (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid?
The InChIKey is WJOOEDOCJSIGIS-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-2-3-6-18-31-22-27(26-7-4-5-8-28(26)31)25-16-20-30(21-17-25)19-15-24-11-9-23(10-12-24)13-14-29(32)33/h4-5,7-14,22,25H,2-3,6,15-21H2,1H3,(H,32,33)/b14-13+.
What are the key properties of (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 444.62 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-(1-pentylindol-3-yl)piperidin-1-yl]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23444897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).