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

C33H34N2O3 — CID 11755923

IUPAC4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCOc1ccncc1-n1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C
InChIInChI=1S/C33H34N2O3/c1-32(2)13-14-33(3,4)27-17-24-22(16-26(27)32)10-11-23-25(20-6-8-21(9-7-20)31(36)37)19-35(30(23)24)28-18-34-15-12-29(28)38-5/h6-9,12,15-19H,10-11,13-14H2,1-5H3,(H,36,37)
InChIKeyVPLVQXOHBWMNJJ-UHFFFAOYSA-N
MW506.65 g/mol
LogP7.36
Rot. Bonds4

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

4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (PubChem CID 11755923) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
PubChem CID11755923
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILESCOc1ccncc1-n1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C
InChIInChI=1S/C33H34N2O3/c1-32(2)13-14-33(3,4)27-17-24-22(16-26(27)32)10-11-23-25(20-6-8-21(9-7-20)31(36)37)19-35(30(23)24)28-18-34-15-12-29(28)38-5/h6-9,12,15-19H,10-11,13-14H2,1-5H3,(H,36,37)
InChIKeyVPLVQXOHBWMNJJ-UHFFFAOYSA-N
XLogP7.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid (CID 11755923) is 4-[1-(4-methoxy-3-pyridinyl)-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-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is COc1ccncc1-n1cc(-c2ccc(C(=O)O)cc2)c2c1-c1cc3c(cc1CC2)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
The InChIKey is VPLVQXOHBWMNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c1-32(2)13-14-33(3,4)27-17-24-22(16-26(27)32)10-11-23-25(20-6-8-21(9-7-20)31(36)37)19-35(30(23)24)28-18-34-15-12-29(28)38-5/h6-9,12,15-19H,10-11,13-14H2,1-5H3,(H,36,37).
What are the key properties of 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid?
4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid has a molecular weight of 506.65 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxy-3-pyridinyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid is sourced from PubChem (CID 11755923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).