[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone

C34H39FN2O2 — CID 46089904

IUPAC[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone
SMILESCCCCCCCOc1ccc(C(=O)N2CCC(c3cn(Cc4cccc(F)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C34H39FN2O2/c1-2-3-4-5-8-22-39-30-16-14-28(15-17-30)34(38)36-20-18-27(19-21-36)32-25-37(33-13-7-6-12-31(32)33)24-26-10-9-11-29(35)23-26/h6-7,9-17,23,25,27H,2-5,8,18-22,24H2,1H3
InChIKeyIUUGJPPRVOFCRE-UHFFFAOYSA-N
MW526.70 g/mol
LogP8.20
Rot. Bonds11

About [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone

[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone (PubChem CID 46089904) has the molecular formula C34H39FN2O2 and a molecular weight of 526.70 g/mol. Its IUPAC name is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone
PubChem CID46089904
Molecular FormulaC34H39FN2O2
Molecular Weight526.70 g/mol
Exact Mass526.30
IUPAC Name[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone
SMILESCCCCCCCOc1ccc(C(=O)N2CCC(c3cn(Cc4cccc(F)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C34H39FN2O2/c1-2-3-4-5-8-22-39-30-16-14-28(15-17-30)34(38)36-20-18-27(19-21-36)32-25-37(33-13-7-6-12-31(32)33)24-26-10-9-11-29(35)23-26/h6-7,9-17,23,25,27H,2-5,8,18-22,24H2,1H3
InChIKeyIUUGJPPRVOFCRE-UHFFFAOYSA-N
XLogP8.20
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone?
The IUPAC name of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone (CID 46089904) is [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone.
What is the SMILES notation for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone?
The canonical SMILES for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone is CCCCCCCOc1ccc(C(=O)N2CCC(c3cn(Cc4cccc(F)c4)c4ccccc34)CC2)cc1.
What is the InChIKey of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone?
The InChIKey is IUUGJPPRVOFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O2/c1-2-3-4-5-8-22-39-30-16-14-28(15-17-30)34(38)36-20-18-27(19-21-36)32-25-37(33-13-7-6-12-31(32)33)24-26-10-9-11-29(35)23-26/h6-7,9-17,23,25,27H,2-5,8,18-22,24H2,1H3.
What are the key properties of [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone?
[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone has a molecular weight of 526.70 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-(4-heptoxyphenyl)methanone is sourced from PubChem (CID 46089904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).