tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate

C34H36N4O4 — CID 118551807

IUPACtert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C34H36N4O4/c1-34(2,3)42-33(39)38-14-13-27(22-38)41-32-12-9-24(19-25(32)21-35)28-5-4-6-30-29(28)20-31(36-30)23-7-10-26(11-8-23)37-15-17-40-18-16-37/h4-12,19-20,27,36H,13-18,22H2,1-3H3/t27-/m0/s1
InChIKeyKGJHCAYTHXVZSB-MHZLTWQESA-N
MW564.69 g/mol
LogP6.60
Rot. Bonds5

About tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 118551807) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID118551807
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Nametert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C34H36N4O4/c1-34(2,3)42-33(39)38-14-13-27(22-38)41-32-12-9-24(19-25(32)21-35)28-5-4-6-30-29(28)20-31(36-30)23-7-10-26(11-8-23)37-15-17-40-18-16-37/h4-12,19-20,27,36H,13-18,22H2,1-3H3/t27-/m0/s1
InChIKeyKGJHCAYTHXVZSB-MHZLTWQESA-N
XLogP6.60
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate (CID 118551807) is tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is KGJHCAYTHXVZSB-MHZLTWQESA-N. The full InChI is InChI=1S/C34H36N4O4/c1-34(2,3)42-33(39)38-14-13-27(22-38)41-32-12-9-24(19-25(32)21-35)28-5-4-6-30-29(28)20-31(36-30)23-7-10-26(11-8-23)37-15-17-40-18-16-37/h4-12,19-20,27,36H,13-18,22H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118551807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).