4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

C32H33NO3 — CID 10345059

IUPAC4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2ccco2)c1-3
InChIInChI=1S/C32H33NO3/c1-31(2)13-14-32(3,4)28-17-25-22(16-27(28)31)11-12-24-26(20-7-9-21(10-8-20)30(34)35)19-33(29(24)25)18-23-6-5-15-36-23/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,34,35)
InChIKeyGQMFRJDIGQYFCC-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.61
Rot. Bonds4

About 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (PubChem CID 10345059) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
PubChem CID10345059
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Name4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2ccco2)c1-3
InChIInChI=1S/C32H33NO3/c1-31(2)13-14-32(3,4)28-17-25-22(16-27(28)31)11-12-24-26(20-7-9-21(10-8-20)30(34)35)19-33(29(24)25)18-23-6-5-15-36-23/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,34,35)
InChIKeyGQMFRJDIGQYFCC-UHFFFAOYSA-N
XLogP7.61
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (CID 10345059) is 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2ccco2)c1-3.
What is the InChIKey of 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The InChIKey is GQMFRJDIGQYFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-31(2)13-14-32(3,4)28-17-25-22(16-27(28)31)11-12-24-26(20-7-9-21(10-8-20)30(34)35)19-33(29(24)25)18-23-6-5-15-36-23/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,34,35).
What are the key properties of 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid has a molecular weight of 479.62 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10345059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).