1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene

C23H29FN2O3S — CID 90401899

IUPAC1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene
SMILESCNC1Cc2cc(F)c(OCCC3(NS(=O)O)CCC3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H29FN2O3S/c1-25-21-14-17-13-20(24)22(29-11-10-23(8-5-9-23)26-30(27)28)15-18(17)19(21)12-16-6-3-2-4-7-16/h2-4,6-7,13,15,19,21,25-26H,5,8-12,14H2,1H3,(H,27,28)
InChIKeyITMWUDURZOBMNW-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.71
Rot. Bonds9

About 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene

1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene (PubChem CID 90401899) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene
PubChem CID90401899
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene
SMILESCNC1Cc2cc(F)c(OCCC3(NS(=O)O)CCC3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H29FN2O3S/c1-25-21-14-17-13-20(24)22(29-11-10-23(8-5-9-23)26-30(27)28)15-18(17)19(21)12-16-6-3-2-4-7-16/h2-4,6-7,13,15,19,21,25-26H,5,8-12,14H2,1H3,(H,27,28)
InChIKeyITMWUDURZOBMNW-UHFFFAOYSA-N
XLogP3.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene?
The IUPAC name of 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene (CID 90401899) is 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene?
The canonical SMILES for 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene is CNC1Cc2cc(F)c(OCCC3(NS(=O)O)CCC3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene?
The InChIKey is ITMWUDURZOBMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-25-21-14-17-13-20(24)22(29-11-10-23(8-5-9-23)26-30(27)28)15-18(17)19(21)12-16-6-3-2-4-7-16/h2-4,6-7,13,15,19,21,25-26H,5,8-12,14H2,1H3,(H,27,28).
What are the key properties of 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene?
1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene has a molecular weight of 432.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene is sourced from PubChem (CID 90401899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).