6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one

C31H27NO2 — CID 135018051

IUPAC6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one
SMILESCc1ccc(C2=CC3(Oc4ccc(C(C)(C)C)cc42)C(=O)Nc2c3ccc3ccccc23)cc1
InChIInChI=1S/C31H27NO2/c1-19-9-11-21(12-10-19)25-18-31(34-27-16-14-22(17-24(25)27)30(2,3)4)26-15-13-20-7-5-6-8-23(20)28(26)32-29(31)33/h5-18H,1-4H3,(H,32,33)
InChIKeySBCAIWUKDPCXFQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP7.12
Rot. Bonds1

About 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one

6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one (PubChem CID 135018051) has the molecular formula C31H27NO2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one.

Molecular Properties

Compound Name6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one
PubChem CID135018051
Molecular FormulaC31H27NO2
Molecular Weight445.56 g/mol
Exact Mass445.20
IUPAC Name6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one
SMILESCc1ccc(C2=CC3(Oc4ccc(C(C)(C)C)cc42)C(=O)Nc2c3ccc3ccccc23)cc1
InChIInChI=1S/C31H27NO2/c1-19-9-11-21(12-10-19)25-18-31(34-27-16-14-22(17-24(25)27)30(2,3)4)26-15-13-20-7-5-6-8-23(20)28(26)32-29(31)33/h5-18H,1-4H3,(H,32,33)
InChIKeySBCAIWUKDPCXFQ-UHFFFAOYSA-N
XLogP7.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one?
The IUPAC name of 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one (CID 135018051) is 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one.
What is the SMILES notation for 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one?
The canonical SMILES for 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one is Cc1ccc(C2=CC3(Oc4ccc(C(C)(C)C)cc42)C(=O)Nc2c3ccc3ccccc23)cc1.
What is the InChIKey of 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one?
The InChIKey is SBCAIWUKDPCXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO2/c1-19-9-11-21(12-10-19)25-18-31(34-27-16-14-22(17-24(25)27)30(2,3)4)26-15-13-20-7-5-6-8-23(20)28(26)32-29(31)33/h5-18H,1-4H3,(H,32,33).
What are the key properties of 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one?
6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one has a molecular weight of 445.56 g/mol, XLogP of 7.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-tert-butyl-4'-(4-methylphenyl)spiro[1H-benzo[g]indole-3,2'-chromene]-2-one is sourced from PubChem (CID 135018051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).