N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide

C28H37N3O3S — CID 141164206

IUPACN-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide
SMILESCCCCCC(=O)NCc1cccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1
InChIInChI=1S/C28H37N3O3S/c1-3-5-6-10-28(32)30-19-21-8-7-9-23(17-21)24-11-12-27-25(18-24)26(20-29-27)22-13-15-31(16-14-22)35(33,34)4-2/h7-9,11-12,17-18,20,22,29H,3-6,10,13-16,19H2,1-2H3,(H,30,32)
InChIKeyVZWPSABZYSYSAR-UHFFFAOYSA-N
MW495.69 g/mol
LogP5.56
Rot. Bonds10

About N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide

N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide (PubChem CID 141164206) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide.

Molecular Properties

Compound NameN-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide
PubChem CID141164206
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC NameN-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide
SMILESCCCCCC(=O)NCc1cccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1
InChIInChI=1S/C28H37N3O3S/c1-3-5-6-10-28(32)30-19-21-8-7-9-23(17-21)24-11-12-27-25(18-24)26(20-29-27)22-13-15-31(16-14-22)35(33,34)4-2/h7-9,11-12,17-18,20,22,29H,3-6,10,13-16,19H2,1-2H3,(H,30,32)
InChIKeyVZWPSABZYSYSAR-UHFFFAOYSA-N
XLogP5.56
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.56
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-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide?
The IUPAC name of N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide (CID 141164206) is N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide.
What is the SMILES notation for N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide?
The canonical SMILES for N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide is CCCCCC(=O)NCc1cccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)c1.
What is the InChIKey of N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide?
The InChIKey is VZWPSABZYSYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-3-5-6-10-28(32)30-19-21-8-7-9-23(17-21)24-11-12-27-25(18-24)26(20-29-27)22-13-15-31(16-14-22)35(33,34)4-2/h7-9,11-12,17-18,20,22,29H,3-6,10,13-16,19H2,1-2H3,(H,30,32).
What are the key properties of N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide?
N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide has a molecular weight of 495.69 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 141164206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).