3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol

C25H33N3O3S — CID 142780064

IUPAC3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol
SMILESCCN1CCCN(Cc2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(O)cc23)CC1
InChIInChI=1S/C25H33N3O3S/c1-4-26-12-5-13-27(15-14-26)17-21-18-28(25-11-8-22(29)16-24(21)25)32(30,31)23-9-6-20(7-10-23)19(2)3/h6-11,16,18-19,29H,4-5,12-15,17H2,1-3H3
InChIKeyBKRNROSJQQSTKB-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.23
Rot. Bonds6

About 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol

3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol (PubChem CID 142780064) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol.

Molecular Properties

Compound Name3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol
PubChem CID142780064
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol
SMILESCCN1CCCN(Cc2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(O)cc23)CC1
InChIInChI=1S/C25H33N3O3S/c1-4-26-12-5-13-27(15-14-26)17-21-18-28(25-11-8-22(29)16-24(21)25)32(30,31)23-9-6-20(7-10-23)19(2)3/h6-11,16,18-19,29H,4-5,12-15,17H2,1-3H3
InChIKeyBKRNROSJQQSTKB-UHFFFAOYSA-N
XLogP4.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol?
The IUPAC name of 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol (CID 142780064) is 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol.
What is the SMILES notation for 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol?
The canonical SMILES for 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol is CCN1CCCN(Cc2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(O)cc23)CC1.
What is the InChIKey of 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol?
The InChIKey is BKRNROSJQQSTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-26-12-5-13-27(15-14-26)17-21-18-28(25-11-8-22(29)16-24(21)25)32(30,31)23-9-6-20(7-10-23)19(2)3/h6-11,16,18-19,29H,4-5,12-15,17H2,1-3H3.
What are the key properties of 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol?
3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol has a molecular weight of 455.62 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol is sourced from PubChem (CID 142780064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).