tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate

C31H26N4O2 — CID 90165338

IUPACtert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Nc3ccc(-c4ccccn4)cc3)cc2)cc2ccc(C#N)cc21
InChIInChI=1S/C31H26N4O2/c1-31(2,3)37-30(36)35-28-18-21(20-32)7-8-24(28)19-29(35)23-11-15-26(16-12-23)34-25-13-9-22(10-14-25)27-6-4-5-17-33-27/h4-19,34H,1-3H3
InChIKeyLEZOGRRBVFHGHL-UHFFFAOYSA-N
MW486.58 g/mol
LogP7.77
Rot. Bonds4

About tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate

tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate (PubChem CID 90165338) has the molecular formula C31H26N4O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate
PubChem CID90165338
Molecular FormulaC31H26N4O2
Molecular Weight486.58 g/mol
Exact Mass486.21
IUPAC Nametert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Nc3ccc(-c4ccccn4)cc3)cc2)cc2ccc(C#N)cc21
InChIInChI=1S/C31H26N4O2/c1-31(2,3)37-30(36)35-28-18-21(20-32)7-8-24(28)19-29(35)23-11-15-26(16-12-23)34-25-13-9-22(10-14-25)27-6-4-5-17-33-27/h4-19,34H,1-3H3
InChIKeyLEZOGRRBVFHGHL-UHFFFAOYSA-N
XLogP7.77
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate (CID 90165338) is tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(Nc3ccc(-c4ccccn4)cc3)cc2)cc2ccc(C#N)cc21.
What is the InChIKey of tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate?
The InChIKey is LEZOGRRBVFHGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2/c1-31(2,3)37-30(36)35-28-18-21(20-32)7-8-24(28)19-29(35)23-11-15-26(16-12-23)34-25-13-9-22(10-14-25)27-6-4-5-17-33-27/h4-19,34H,1-3H3.
What are the key properties of tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate?
tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate is sourced from PubChem (CID 90165338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).