tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate

C33H31N3O4 — CID 118551826

IUPACtert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)ccc21
InChIInChI=1S/C33H31N3O4/c1-33(2,3)40-32(37)36-14-11-23-18-22(7-9-30(23)36)29-19-27-26(5-4-6-28(27)35-29)21-8-10-31(24(17-21)20-34)39-25-12-15-38-16-13-25/h4-11,14,17-19,25,35H,12-13,15-16H2,1-3H3
InChIKeyNXZWAYMEMBUOGK-UHFFFAOYSA-N
MW533.63 g/mol
LogP7.67
Rot. Bonds4

About tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate

tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate (PubChem CID 118551826) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate
PubChem CID118551826
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Nametert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)ccc21
InChIInChI=1S/C33H31N3O4/c1-33(2,3)40-32(37)36-14-11-23-18-22(7-9-30(23)36)29-19-27-26(5-4-6-28(27)35-29)21-8-10-31(24(17-21)20-34)39-25-12-15-38-16-13-25/h4-11,14,17-19,25,35H,12-13,15-16H2,1-3H3
InChIKeyNXZWAYMEMBUOGK-UHFFFAOYSA-N
XLogP7.67
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate (CID 118551826) is tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)ccc21.
What is the InChIKey of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate?
The InChIKey is NXZWAYMEMBUOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-33(2,3)40-32(37)36-14-11-23-18-22(7-9-30(23)36)29-19-27-26(5-4-6-28(27)35-29)21-8-10-31(24(17-21)20-34)39-25-12-15-38-16-13-25/h4-11,14,17-19,25,35H,12-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate?
tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate is sourced from PubChem (CID 118551826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).