4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid

C23H25NO2 — CID 54058308

IUPAC4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(ccn3-c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H25NO2/c1-22(2)10-11-23(3,4)19-14-20-16(13-18(19)22)9-12-24(20)17-7-5-15(6-8-17)21(25)26/h5-9,12-14H,10-11H2,1-4H3,(H,25,26)
InChIKeyLXVYGTFZGRTBGO-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.68
Rot. Bonds2

About 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid

4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid (PubChem CID 54058308) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid
PubChem CID54058308
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(ccn3-c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H25NO2/c1-22(2)10-11-23(3,4)19-14-20-16(13-18(19)22)9-12-24(20)17-7-5-15(6-8-17)21(25)26/h5-9,12-14H,10-11H2,1-4H3,(H,25,26)
InChIKeyLXVYGTFZGRTBGO-UHFFFAOYSA-N
XLogP5.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid?
The IUPAC name of 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid (CID 54058308) is 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid?
The canonical SMILES for 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(ccn3-c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid?
The InChIKey is LXVYGTFZGRTBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-22(2)10-11-23(3,4)19-14-20-16(13-18(19)22)9-12-24(20)17-7-5-15(6-8-17)21(25)26/h5-9,12-14H,10-11H2,1-4H3,(H,25,26).
What are the key properties of 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid?
4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid is sourced from PubChem (CID 54058308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).