[5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol

C23H22N2O4S2 — CID 171519218

IUPAC[5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)n2c(CO)cc3cc(C4CC4)c(OCc4cscn4)cc32)cc1
InChIInChI=1S/C23H22N2O4S2/c1-15-2-6-20(7-3-15)31(27,28)25-19(11-26)8-17-9-21(16-4-5-16)23(10-22(17)25)29-12-18-13-30-14-24-18/h2-3,6-10,13-14,16,26H,4-5,11-12H2,1H3
InChIKeyMPZRCEDLCMCHEH-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.59
Rot. Bonds7

About [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol

[5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol (PubChem CID 171519218) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol
PubChem CID171519218
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name[5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)n2c(CO)cc3cc(C4CC4)c(OCc4cscn4)cc32)cc1
InChIInChI=1S/C23H22N2O4S2/c1-15-2-6-20(7-3-15)31(27,28)25-19(11-26)8-17-9-21(16-4-5-16)23(10-22(17)25)29-12-18-13-30-14-24-18/h2-3,6-10,13-14,16,26H,4-5,11-12H2,1H3
InChIKeyMPZRCEDLCMCHEH-UHFFFAOYSA-N
XLogP4.59
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol?
The IUPAC name of [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol (CID 171519218) is [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol.
What is the SMILES notation for [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol?
The canonical SMILES for [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol is Cc1ccc(S(=O)(=O)n2c(CO)cc3cc(C4CC4)c(OCc4cscn4)cc32)cc1.
What is the InChIKey of [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol?
The InChIKey is MPZRCEDLCMCHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-15-2-6-20(7-3-15)31(27,28)25-19(11-26)8-17-9-21(16-4-5-16)23(10-22(17)25)29-12-18-13-30-14-24-18/h2-3,6-10,13-14,16,26H,4-5,11-12H2,1H3.
What are the key properties of [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol?
[5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol has a molecular weight of 454.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(4-methylphenyl)sulfonyl-6-(1,3-thiazol-4-ylmethoxy)indol-2-yl]methanol is sourced from PubChem (CID 171519218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).