tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate

C24H25FN4O4S — CID 118060702

IUPACtert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C24H25FN4O4S/c1-24(2,3)33-23(30)26-11-12-28-15-17(14-27-28)21-16-29(22-13-18(25)9-10-20(21)22)34(31,32)19-7-5-4-6-8-19/h4-10,13-16H,11-12H2,1-3H3,(H,26,30)
InChIKeyPFBAPIDQBPWMJI-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.41
Rot. Bonds6

About tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate (PubChem CID 118060702) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate
PubChem CID118060702
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC Nametert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C24H25FN4O4S/c1-24(2,3)33-23(30)26-11-12-28-15-17(14-27-28)21-16-29(22-13-18(25)9-10-20(21)22)34(31,32)19-7-5-4-6-8-19/h4-10,13-16H,11-12H2,1-3H3,(H,26,30)
InChIKeyPFBAPIDQBPWMJI-UHFFFAOYSA-N
XLogP4.41
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate (CID 118060702) is tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.
What is the InChIKey of tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate?
The InChIKey is PFBAPIDQBPWMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-24(2,3)33-23(30)26-11-12-28-15-17(14-27-28)21-16-29(22-13-18(25)9-10-20(21)22)34(31,32)19-7-5-4-6-8-19/h4-10,13-16H,11-12H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 484.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 118060702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).