1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine

C28H38N4O2S — CID 140939139

IUPAC1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine
SMILESCC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(S(C)(=O)=O)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H38N4O2S/c1-20(2)31-13-9-23(10-14-31)29-24-11-15-32(16-12-24)25-6-4-5-21(17-25)28-19-22-18-26(35(3,33)34)7-8-27(22)30-28/h4-8,17-20,23-24,29-30H,9-16H2,1-3H3
InChIKeyDBLXRUFJDPQAKK-UHFFFAOYSA-N
MW494.71 g/mol
LogP4.67
Rot. Bonds6

About 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine

1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine (PubChem CID 140939139) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine
PubChem CID140939139
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC Name1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine
SMILESCC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(S(C)(=O)=O)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H38N4O2S/c1-20(2)31-13-9-23(10-14-31)29-24-11-15-32(16-12-24)25-6-4-5-21(17-25)28-19-22-18-26(35(3,33)34)7-8-27(22)30-28/h4-8,17-20,23-24,29-30H,9-16H2,1-3H3
InChIKeyDBLXRUFJDPQAKK-UHFFFAOYSA-N
XLogP4.67
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine?
The IUPAC name of 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine (CID 140939139) is 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine?
The canonical SMILES for 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine is CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(S(C)(=O)=O)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine?
The InChIKey is DBLXRUFJDPQAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-20(2)31-13-9-23(10-14-31)29-24-11-15-32(16-12-24)25-6-4-5-21(17-25)28-19-22-18-26(35(3,33)34)7-8-27(22)30-28/h4-8,17-20,23-24,29-30H,9-16H2,1-3H3.
What are the key properties of 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine?
1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine has a molecular weight of 494.71 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylsulfonyl-1H-indol-2-yl)phenyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 140939139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).