(1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone

C26H25N3O4S2 — CID 10006437

IUPAC(1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
SMILESCCS(=O)(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H25N3O4S2/c1-2-35(31,32)29-15-22(25(30)23-17-34-26(28-23)19-9-6-12-27-14-19)21-11-10-20(13-24(21)29)33-16-18-7-4-3-5-8-18/h3-15,23,26,28H,2,16-17H2,1H3/t23-,26?/m0/s1
InChIKeyFXYSZQGLUKYBKT-ZZHFZYNASA-N
MW507.64 g/mol
LogP4.40
Rot. Bonds8

About (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone

(1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone (PubChem CID 10006437) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone.

Molecular Properties

Compound Name(1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
PubChem CID10006437
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Name(1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
SMILESCCS(=O)(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H25N3O4S2/c1-2-35(31,32)29-15-22(25(30)23-17-34-26(28-23)19-9-6-12-27-14-19)21-11-10-20(13-24(21)29)33-16-18-7-4-3-5-8-18/h3-15,23,26,28H,2,16-17H2,1H3/t23-,26?/m0/s1
InChIKeyFXYSZQGLUKYBKT-ZZHFZYNASA-N
XLogP4.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
The IUPAC name of (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone (CID 10006437) is (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone.
What is the SMILES notation for (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
The canonical SMILES for (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone is CCS(=O)(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
The InChIKey is FXYSZQGLUKYBKT-ZZHFZYNASA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-2-35(31,32)29-15-22(25(30)23-17-34-26(28-23)19-9-6-12-27-14-19)21-11-10-20(13-24(21)29)33-16-18-7-4-3-5-8-18/h3-15,23,26,28H,2,16-17H2,1H3/t23-,26?/m0/s1.
What are the key properties of (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone?
(1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone has a molecular weight of 507.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfonyl-6-phenylmethoxyindol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone is sourced from PubChem (CID 10006437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).