methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate

C29H25NO4 — CID 22739554

IUPACmethyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate
SMILESCCc1cc(O)c2c3c(C(=O)OC)cccc3n(Cc3ccccc3Oc3ccccc3)c2c1
InChIInChI=1S/C29H25NO4/c1-3-19-16-24-28(25(31)17-19)27-22(29(32)33-2)13-9-14-23(27)30(24)18-20-10-7-8-15-26(20)34-21-11-5-4-6-12-21/h4-17,31H,3,18H2,1-2H3
InChIKeyXKTXDOLCNYICQT-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.69
Rot. Bonds6

About methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate

methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate (PubChem CID 22739554) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate
PubChem CID22739554
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Namemethyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate
SMILESCCc1cc(O)c2c3c(C(=O)OC)cccc3n(Cc3ccccc3Oc3ccccc3)c2c1
InChIInChI=1S/C29H25NO4/c1-3-19-16-24-28(25(31)17-19)27-22(29(32)33-2)13-9-14-23(27)30(24)18-20-10-7-8-15-26(20)34-21-11-5-4-6-12-21/h4-17,31H,3,18H2,1-2H3
InChIKeyXKTXDOLCNYICQT-UHFFFAOYSA-N
XLogP6.69
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate?
The IUPAC name of methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate (CID 22739554) is methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate.
What is the SMILES notation for methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate?
The canonical SMILES for methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate is CCc1cc(O)c2c3c(C(=O)OC)cccc3n(Cc3ccccc3Oc3ccccc3)c2c1.
What is the InChIKey of methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate?
The InChIKey is XKTXDOLCNYICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-3-19-16-24-28(25(31)17-19)27-22(29(32)33-2)13-9-14-23(27)30(24)18-20-10-7-8-15-26(20)34-21-11-5-4-6-12-21/h4-17,31H,3,18H2,1-2H3.
What are the key properties of methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate?
methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate is sourced from PubChem (CID 22739554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).