tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate

C24H25NO3 — CID 141270208

IUPACtert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)CCc1c(-c3ccccc3)c[nH]c1-2
InChIInChI=1S/C24H25NO3/c1-24(2,3)28-22(26)15-27-18-10-12-19-17(13-18)9-11-20-21(14-25-23(19)20)16-7-5-4-6-8-16/h4-8,10,12-14,25H,9,11,15H2,1-3H3
InChIKeyHAKSSMDSFDTRMS-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate

tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate (PubChem CID 141270208) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate
PubChem CID141270208
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Nametert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)CCc1c(-c3ccccc3)c[nH]c1-2
InChIInChI=1S/C24H25NO3/c1-24(2,3)28-22(26)15-27-18-10-12-19-17(13-18)9-11-20-21(14-25-23(19)20)16-7-5-4-6-8-16/h4-8,10,12-14,25H,9,11,15H2,1-3H3
InChIKeyHAKSSMDSFDTRMS-UHFFFAOYSA-N
XLogP5.17
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate (CID 141270208) is tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate is CC(C)(C)OC(=O)COc1ccc2c(c1)CCc1c(-c3ccccc3)c[nH]c1-2.
What is the InChIKey of tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate?
The InChIKey is HAKSSMDSFDTRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-24(2,3)28-22(26)15-27-18-10-12-19-17(13-18)9-11-20-21(14-25-23(19)20)16-7-5-4-6-8-16/h4-8,10,12-14,25H,9,11,15H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate?
tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate has a molecular weight of 375.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-phenyl-4,5-dihydro-1H-benzo[g]indol-7-yl)oxy]acetate is sourced from PubChem (CID 141270208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).