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

C28H31NO2 — CID 10454432

IUPAC4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C
InChIInChI=1S/C28H31NO2/c1-27(2)12-13-28(3,4)24-15-21-19(14-23(24)27)10-11-20-22(16-29(5)25(20)21)17-6-8-18(9-7-17)26(30)31/h6-9,14-16H,10-13H2,1-5H3,(H,30,31)
InChIKeyJGRMLKMEVPQCNJ-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.50
Rot. Bonds2

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

4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid (PubChem CID 10454432) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
PubChem CID10454432
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C
InChIInChI=1S/C28H31NO2/c1-27(2)12-13-28(3,4)24-15-21-19(14-23(24)27)10-11-20-22(16-29(5)25(20)21)17-6-8-18(9-7-17)26(30)31/h6-9,14-16H,10-13H2,1-5H3,(H,30,31)
InChIKeyJGRMLKMEVPQCNJ-UHFFFAOYSA-N
XLogP6.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
CID 10458344
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid
CID 10023879
4-(1-Cyclopropyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10094741
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-(1,7,7,10,10-Pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
CID 10364473
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
4-(7,7,10,10-Tetramethyl-1-pentyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10479804
4-[1-Methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid
CID 10596501
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530

Frequently Asked Questions

What is the IUPAC name of 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The IUPAC name of 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid (CID 10454432) is 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid.
What is the SMILES notation for 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The canonical SMILES for 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid is Cn1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
The InChIKey is JGRMLKMEVPQCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-27(2)12-13-28(3,4)24-15-21-19(14-23(24)27)10-11-20-22(16-29(5)25(20)21)17-6-8-18(9-7-17)26(30)31/h6-9,14-16H,10-13H2,1-5H3,(H,30,31).
What are the key properties of 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid?
4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid has a molecular weight of 413.56 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid is sourced from PubChem (CID 10454432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).