tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C27H30Cl2FN3O5S — CID 164877442

IUPACtert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(COc3ccc(S(=O)(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)c(F)c3)C[C@H]2C1
InChIInChI=1S/C27H30Cl2FN3O5S/c1-27(2,3)38-26(34)33-12-16-8-15(9-17(16)13-33)14-37-18-4-7-23(21(30)10-18)39(35,36)32-22-6-5-19(28)24-20(29)11-31-25(22)24/h4-7,10-11,15-17,31-32H,8-9,12-14H2,1-3H3/t15?,16-,17+
InChIKeyAYHZIAHOVVLKOG-ALOPSCKCSA-N
MW598.52 g/mol
LogP6.69
Rot. Bonds6

About tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 164877442) has the molecular formula C27H30Cl2FN3O5S and a molecular weight of 598.52 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID164877442
Molecular FormulaC27H30Cl2FN3O5S
Molecular Weight598.52 g/mol
Exact Mass597.13
IUPAC Nametert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(COc3ccc(S(=O)(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)c(F)c3)C[C@H]2C1
InChIInChI=1S/C27H30Cl2FN3O5S/c1-27(2,3)38-26(34)33-12-16-8-15(9-17(16)13-33)14-37-18-4-7-23(21(30)10-18)39(35,36)32-22-6-5-19(28)24-20(29)11-31-25(22)24/h4-7,10-11,15-17,31-32H,8-9,12-14H2,1-3H3/t15?,16-,17+
InChIKeyAYHZIAHOVVLKOG-ALOPSCKCSA-N
XLogP6.69
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate
CID 164877615
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide
CID 164877697
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl 3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170316001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 164877442) is tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(COc3ccc(S(=O)(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)c(F)c3)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is AYHZIAHOVVLKOG-ALOPSCKCSA-N. The full InChI is InChI=1S/C27H30Cl2FN3O5S/c1-27(2,3)38-26(34)33-12-16-8-15(9-17(16)13-33)14-37-18-4-7-23(21(30)10-18)39(35,36)32-22-6-5-19(28)24-20(29)11-31-25(22)24/h4-7,10-11,15-17,31-32H,8-9,12-14H2,1-3H3/t15?,16-,17+.
What are the key properties of tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 598.52 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 164877442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).