N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine

C29H31F2N3S — CID 142590757

IUPACN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2N3S/c30-24-9-5-21(6-10-24)29(22-7-11-25(31)12-8-22)35-18-15-32-26-13-16-34(17-14-26)20-27-19-23-3-1-2-4-28(23)33-27/h1-12,19,26,29,32-33H,13-18,20H2
InChIKeyADINAXKTOICXST-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.52
Rot. Bonds9

About N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine

N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine (PubChem CID 142590757) has the molecular formula C29H31F2N3S and a molecular weight of 491.65 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine
PubChem CID142590757
Molecular FormulaC29H31F2N3S
Molecular Weight491.65 g/mol
Exact Mass491.22
IUPAC NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2N3S/c30-24-9-5-21(6-10-24)29(22-7-11-25(31)12-8-22)35-18-15-32-26-13-16-34(17-14-26)20-27-19-23-3-1-2-4-28(23)33-27/h1-12,19,26,29,32-33H,13-18,20H2
InChIKeyADINAXKTOICXST-UHFFFAOYSA-N
XLogP6.52
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.52
H-Bond Donors ≤ 52
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 N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine (CID 142590757) is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine is Fc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine?
The InChIKey is ADINAXKTOICXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3S/c30-24-9-5-21(6-10-24)29(22-7-11-25(31)12-8-22)35-18-15-32-26-13-16-34(17-14-26)20-27-19-23-3-1-2-4-28(23)33-27/h1-12,19,26,29,32-33H,13-18,20H2.
What are the key properties of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine?
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine has a molecular weight of 491.65 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(1H-indol-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 142590757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).