tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate

C27H27FN4O5S — CID 118402154

IUPACtert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)ccc1N
InChIInChI=1S/C27H27FN4O5S/c1-27(2,3)37-26(34)30-15-25(33)31-23-13-17(9-12-22(23)29)21-16-32(24-14-18(28)10-11-20(21)24)38(35,36)19-7-5-4-6-8-19/h4-14,16H,15,29H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyJIQIGNJRXXBVEG-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 118402154) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate
PubChem CID118402154
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Nametert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)ccc1N
InChIInChI=1S/C27H27FN4O5S/c1-27(2,3)37-26(34)30-15-25(33)31-23-13-17(9-12-22(23)29)21-16-32(24-14-18(28)10-11-20(21)24)38(35,36)19-7-5-4-6-8-19/h4-14,16H,15,29H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyJIQIGNJRXXBVEG-UHFFFAOYSA-N
XLogP4.73
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate (CID 118402154) is tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)ccc1N.
What is the InChIKey of tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is JIQIGNJRXXBVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-27(2,3)37-26(34)30-15-25(33)31-23-13-17(9-12-22(23)29)21-16-32(24-14-18(28)10-11-20(21)24)38(35,36)19-7-5-4-6-8-19/h4-14,16H,15,29H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 118402154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).