3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

C29H30FN3O4S — CID 59003324

IUPAC3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4ccc(F)cc4)CC3)c[nH]c12
InChIInChI=1S/C29H30FN3O4S/c30-23-7-9-24(10-8-23)37-15-4-16-38(35,36)33-13-11-21(12-14-33)27-19-32-28-25(27)17-22(18-26(28)29(31)34)20-5-2-1-3-6-20/h1-3,5-10,17-19,21,32H,4,11-16H2,(H2,31,34)
InChIKeyRAQNWQUGBIMKBT-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.05
Rot. Bonds9

About 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (PubChem CID 59003324) has the molecular formula C29H30FN3O4S and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
PubChem CID59003324
Molecular FormulaC29H30FN3O4S
Molecular Weight535.64 g/mol
Exact Mass535.19
IUPAC Name3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4ccc(F)cc4)CC3)c[nH]c12
InChIInChI=1S/C29H30FN3O4S/c30-23-7-9-24(10-8-23)37-15-4-16-38(35,36)33-13-11-21(12-14-33)27-19-32-28-25(27)17-22(18-26(28)29(31)34)20-5-2-1-3-6-20/h1-3,5-10,17-19,21,32H,4,11-16H2,(H2,31,34)
InChIKeyRAQNWQUGBIMKBT-UHFFFAOYSA-N
XLogP5.05
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (CID 59003324) is 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4ccc(F)cc4)CC3)c[nH]c12.
What is the InChIKey of 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The InChIKey is RAQNWQUGBIMKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4S/c30-23-7-9-24(10-8-23)37-15-4-16-38(35,36)33-13-11-21(12-14-33)27-19-32-28-25(27)17-22(18-26(28)29(31)34)20-5-2-1-3-6-20/h1-3,5-10,17-19,21,32H,4,11-16H2,(H2,31,34).
What are the key properties of 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is sourced from PubChem (CID 59003324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).