1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole

C29H30F2N2 — CID 10049124

IUPAC1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole
SMILESFc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C29H30F2N2/c30-25-10-8-22(9-11-25)23-16-19-32(20-17-23)18-4-3-5-24-21-33(27-14-12-26(31)13-15-27)29-7-2-1-6-28(24)29/h1-2,6-15,21,23H,3-5,16-20H2
InChIKeyNGVLXUDHOKGWPG-UHFFFAOYSA-N
MW444.57 g/mol
LogP7.11
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole

1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole (PubChem CID 10049124) has the molecular formula C29H30F2N2 and a molecular weight of 444.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole
PubChem CID10049124
Molecular FormulaC29H30F2N2
Molecular Weight444.57 g/mol
Exact Mass444.24
IUPAC Name1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole
SMILESFc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C29H30F2N2/c30-25-10-8-22(9-11-25)23-16-19-32(20-17-23)18-4-3-5-24-21-33(27-14-12-26(31)13-15-27)29-7-2-1-6-28(24)29/h1-2,6-15,21,23H,3-5,16-20H2
InChIKeyNGVLXUDHOKGWPG-UHFFFAOYSA-N
XLogP7.11
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole (CID 10049124) is 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole is Fc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole?
The InChIKey is NGVLXUDHOKGWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2/c30-25-10-8-22(9-11-25)23-16-19-32(20-17-23)18-4-3-5-24-21-33(27-14-12-26(31)13-15-27)29-7-2-1-6-28(24)29/h1-2,6-15,21,23H,3-5,16-20H2.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole?
1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole has a molecular weight of 444.57 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]indole is sourced from PubChem (CID 10049124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).