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

C33H34N2O2 — CID 10097116

IUPAC4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-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(Cc2ccncc2)c1-3
InChIInChI=1S/C33H34N2O2/c1-32(2)13-14-33(3,4)29-18-26-24(17-28(29)32)9-10-25-27(22-5-7-23(8-6-22)31(36)37)20-35(30(25)26)19-21-11-15-34-16-12-21/h5-8,11-12,15-18,20H,9-10,13-14,19H2,1-4H3,(H,36,37)
InChIKeyXNLAYFRZRBRIEL-UHFFFAOYSA-N
MW490.65 g/mol
LogP7.41
Rot. Bonds4

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

4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (PubChem CID 10097116) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
PubChem CID10097116
Molecular FormulaC33H34N2O2
Molecular Weight490.65 g/mol
Exact Mass490.26
IUPAC Name4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-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(Cc2ccncc2)c1-3
InChIInChI=1S/C33H34N2O2/c1-32(2)13-14-33(3,4)29-18-26-24(17-28(29)32)9-10-25-27(22-5-7-23(8-6-22)31(36)37)20-35(30(25)26)19-21-11-15-34-16-12-21/h5-8,11-12,15-18,20H,9-10,13-14,19H2,1-4H3,(H,36,37)
InChIKeyXNLAYFRZRBRIEL-UHFFFAOYSA-N
XLogP7.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The IUPAC name of 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) is 4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-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(Cc2ccncc2)c1-3.
What is the InChIKey of 4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The InChIKey is XNLAYFRZRBRIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-32(2)13-14-33(3,4)29-18-26-24(17-28(29)32)9-10-25-27(22-5-7-23(8-6-22)31(36)37)20-35(30(25)26)19-21-11-15-34-16-12-21/h5-8,11-12,15-18,20H,9-10,13-14,19H2,1-4H3,(H,36,37).
What are the key properties of 4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid has a molecular weight of 490.65 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7,10,10-tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10097116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).