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TWSYMDUREDPDQX-UHFFFAOYSA-N

C29H29F3N2O4S — CID 130432725

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O4S/c1-4-39(36,37)25-12-9-20(10-13-25)18-33-28(35)22-11-14-26-23(15-22)17-24(34(26)19(2)3)16-21-7-5-6-8-27(21)38-29(30,31)32/h5-15,17,19H,4,16,18H2,1-3H3,(H,33,35)
InChIKeyTWSYMDUREDPDQX-UHFFFAOYSA-N
MW558.62 g/mol
LogP6.44
Rot. Bonds9

About TWSYMDUREDPDQX-UHFFFAOYSA-N

TWSYMDUREDPDQX-UHFFFAOYSA-N (PubChem CID 130432725) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameTWSYMDUREDPDQX-UHFFFAOYSA-N
PubChem CID130432725
Molecular FormulaC29H29F3N2O4S
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC(F)(F)F)n3C(C)C)cc1
InChIInChI=1S/C29H29F3N2O4S/c1-4-39(36,37)25-12-9-20(10-13-25)18-33-28(35)22-11-14-26-23(15-22)17-24(34(26)19(2)3)16-21-7-5-6-8-27(21)38-29(30,31)32/h5-15,17,19H,4,16,18H2,1-3H3,(H,33,35)
InChIKeyTWSYMDUREDPDQX-UHFFFAOYSA-N
XLogP6.44
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of TWSYMDUREDPDQX-UHFFFAOYSA-N?
The IUPAC name of TWSYMDUREDPDQX-UHFFFAOYSA-N (CID 130432725) is N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for TWSYMDUREDPDQX-UHFFFAOYSA-N?
The canonical SMILES for TWSYMDUREDPDQX-UHFFFAOYSA-N is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC(F)(F)F)n3C(C)C)cc1.
What is the InChIKey of TWSYMDUREDPDQX-UHFFFAOYSA-N?
The InChIKey is TWSYMDUREDPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4S/c1-4-39(36,37)25-12-9-20(10-13-25)18-33-28(35)22-11-14-26-23(15-22)17-24(34(26)19(2)3)16-21-7-5-6-8-27(21)38-29(30,31)32/h5-15,17,19H,4,16,18H2,1-3H3,(H,33,35).
What are the key properties of TWSYMDUREDPDQX-UHFFFAOYSA-N?
TWSYMDUREDPDQX-UHFFFAOYSA-N has a molecular weight of 558.62 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for TWSYMDUREDPDQX-UHFFFAOYSA-N is sourced from PubChem (CID 130432725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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