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

C32H39NO2 — CID 10479804

IUPAC4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
SMILESCCCCCn1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C
InChIInChI=1S/C32H39NO2/c1-6-7-8-17-33-20-26(21-9-11-22(12-10-21)30(34)35)24-14-13-23-18-27-28(19-25(23)29(24)33)32(4,5)16-15-31(27,2)3/h9-12,18-20H,6-8,13-17H2,1-5H3,(H,34,35)
InChIKeyZEEMTNGTIPQMGA-UHFFFAOYSA-N
MW469.67 g/mol
LogP8.16
Rot. Bonds6

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

4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid (PubChem CID 10479804) has the molecular formula C32H39NO2 and a molecular weight of 469.67 g/mol. Its IUPAC name is 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
PubChem CID10479804
Molecular FormulaC32H39NO2
Molecular Weight469.67 g/mol
Exact Mass469.30
IUPAC Name4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
SMILESCCCCCn1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C
InChIInChI=1S/C32H39NO2/c1-6-7-8-17-33-20-26(21-9-11-22(12-10-21)30(34)35)24-14-13-23-18-27-28(19-25(23)29(24)33)32(4,5)16-15-31(27,2)3/h9-12,18-20H,6-8,13-17H2,1-5H3,(H,34,35)
InChIKeyZEEMTNGTIPQMGA-UHFFFAOYSA-N
XLogP8.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The IUPAC name of 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid (CID 10479804) is 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid.
What is the SMILES notation for 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The canonical SMILES for 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid is CCCCCn1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The InChIKey is ZEEMTNGTIPQMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO2/c1-6-7-8-17-33-20-26(21-9-11-22(12-10-21)30(34)35)24-14-13-23-18-27-28(19-25(23)29(24)33)32(4,5)16-15-31(27,2)3/h9-12,18-20H,6-8,13-17H2,1-5H3,(H,34,35).
What are the key properties of 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid has a molecular weight of 469.67 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7,10,10-tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid is sourced from PubChem (CID 10479804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).