tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate

C26H22BrN3O2 — CID 90165353

IUPACtert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Nc3ccc(C#N)cc3)cc2)cc2ccc(Br)cc21
InChIInChI=1S/C26H22BrN3O2/c1-26(2,3)32-25(31)30-23(14-19-6-9-20(27)15-24(19)30)18-7-12-22(13-8-18)29-21-10-4-17(16-28)5-11-21/h4-15,29H,1-3H3
InChIKeyRCIKTUAXNIOAGM-UHFFFAOYSA-N
MW488.39 g/mol
LogP7.47
Rot. Bonds3

About tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate

tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate (PubChem CID 90165353) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate
PubChem CID90165353
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC Nametert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(Nc3ccc(C#N)cc3)cc2)cc2ccc(Br)cc21
InChIInChI=1S/C26H22BrN3O2/c1-26(2,3)32-25(31)30-23(14-19-6-9-20(27)15-24(19)30)18-7-12-22(13-8-18)29-21-10-4-17(16-28)5-11-21/h4-15,29H,1-3H3
InChIKeyRCIKTUAXNIOAGM-UHFFFAOYSA-N
XLogP7.47
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-cyano-2-[4-(4-pyridin-2-ylanilino)phenyl]indole-1-carboxylate
CID 90165338
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tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
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tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate
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CID 25190820
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate (CID 90165353) is tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(Nc3ccc(C#N)cc3)cc2)cc2ccc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate?
The InChIKey is RCIKTUAXNIOAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c1-26(2,3)32-25(31)30-23(14-19-6-9-20(27)15-24(19)30)18-7-12-22(13-8-18)29-21-10-4-17(16-28)5-11-21/h4-15,29H,1-3H3.
What are the key properties of tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate?
tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate has a molecular weight of 488.39 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-[4-(4-cyanoanilino)phenyl]indole-1-carboxylate is sourced from PubChem (CID 90165353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).