tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate

C31H36N6O6S — CID 139980552

IUPACtert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(Nc5ccc(S(N)(=O)=O)cc5)cc4)CC3)cc12
InChIInChI=1S/C31H36N6O6S/c1-31(2,3)43-30(39)35-28-19-33-27-13-10-24(18-26(27)28)42-20-29(38)37-16-14-36(15-17-37)23-8-4-21(5-9-23)34-22-6-11-25(12-7-22)44(32,40)41/h4-13,18-19,33-34H,14-17,20H2,1-3H3,(H,35,39)(H2,32,40,41)
InChIKeyLTVQYAVURNSWCB-UHFFFAOYSA-N
MW620.73 g/mol
LogP4.63
Rot. Bonds8

About tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate

tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate (PubChem CID 139980552) has the molecular formula C31H36N6O6S and a molecular weight of 620.73 g/mol. Its IUPAC name is tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate
PubChem CID139980552
Molecular FormulaC31H36N6O6S
Molecular Weight620.73 g/mol
Exact Mass620.24
IUPAC Nametert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(Nc5ccc(S(N)(=O)=O)cc5)cc4)CC3)cc12
InChIInChI=1S/C31H36N6O6S/c1-31(2,3)43-30(39)35-28-19-33-27-13-10-24(18-26(27)28)42-20-29(38)37-16-14-36(15-17-37)23-8-4-21(5-9-23)34-22-6-11-25(12-7-22)44(32,40)41/h4-13,18-19,33-34H,14-17,20H2,1-3H3,(H,35,39)(H2,32,40,41)
InChIKeyLTVQYAVURNSWCB-UHFFFAOYSA-N
XLogP4.63
TPSA159.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]sulfamoyl]phenyl]acetamide;hydrochloride
CID 19691180
N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 19691119
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 19691157
2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxoethoxy]-1H-indol-3-yl]ethylazanium
CID 137349273
N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126201913
ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone
CID 90905106
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-sulfamoylphenoxy)acetamide
CID 146088437
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate
CID 167467699
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 15411583
4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate (CID 139980552) is tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(Nc5ccc(S(N)(=O)=O)cc5)cc4)CC3)cc12.
What is the InChIKey of tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate?
The InChIKey is LTVQYAVURNSWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O6S/c1-31(2,3)43-30(39)35-28-19-33-27-13-10-24(18-26(27)28)42-20-29(38)37-16-14-36(15-17-37)23-8-4-21(5-9-23)34-22-6-11-25(12-7-22)44(32,40)41/h4-13,18-19,33-34H,14-17,20H2,1-3H3,(H,35,39)(H2,32,40,41).
What are the key properties of tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate?
tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate has a molecular weight of 620.73 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-oxo-2-[4-[4-(4-sulfamoylanilino)phenyl]piperazin-1-yl]ethoxy]-1H-indol-3-yl]carbamate is sourced from PubChem (CID 139980552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).