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

C34H36N2O2 — CID 10051862

IUPAC4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-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(CCc2ccccn2)c1-3
InChIInChI=1S/C34H36N2O2/c1-33(2)15-16-34(3,4)30-20-27-24(19-29(30)33)12-13-26-28(22-8-10-23(11-9-22)32(37)38)21-36(31(26)27)18-14-25-7-5-6-17-35-25/h5-11,17,19-21H,12-16,18H2,1-4H3,(H,37,38)
InChIKeyIAJOHCKWOUDJLA-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.61
Rot. Bonds5

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

4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (PubChem CID 10051862) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
PubChem CID10051862
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Name4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-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(CCc2ccccn2)c1-3
InChIInChI=1S/C34H36N2O2/c1-33(2)15-16-34(3,4)30-20-27-24(19-29(30)33)12-13-26-28(22-8-10-23(11-9-22)32(37)38)21-36(31(26)27)18-14-25-7-5-6-17-35-25/h5-11,17,19-21H,12-16,18H2,1-4H3,(H,37,38)
InChIKeyIAJOHCKWOUDJLA-UHFFFAOYSA-N
XLogP7.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
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-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (CID 10051862) is 4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-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-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-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(CCc2ccccn2)c1-3.
What is the InChIKey of 4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The InChIKey is IAJOHCKWOUDJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-33(2)15-16-34(3,4)30-20-27-24(19-29(30)33)12-13-26-28(22-8-10-23(11-9-22)32(37)38)21-36(31(26)27)18-14-25-7-5-6-17-35-25/h5-11,17,19-21H,12-16,18H2,1-4H3,(H,37,38).
What are the key properties of 4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
4-[7,7,10,10-tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid has a molecular weight of 504.67 g/mol, XLogP of 7.61, 5 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-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 10051862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).