2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid

C30H26N2O5 — CID 21264313

IUPAC2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
SMILESCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccccc3Oc3ccccc3)c2c1
InChIInChI=1S/C30H26N2O5/c1-2-19-15-24-29(26(16-19)36-18-27(33)34)28-22(30(31)35)12-8-13-23(28)32(24)17-20-9-6-7-14-25(20)37-21-10-4-3-5-11-21/h3-16H,2,17-18H2,1H3,(H2,31,35)(H,33,34)
InChIKeyMAWPNDMUCQUHGD-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.76
Rot. Bonds9

About 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid

2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid (PubChem CID 21264313) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
PubChem CID21264313
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
SMILESCCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccccc3Oc3ccccc3)c2c1
InChIInChI=1S/C30H26N2O5/c1-2-19-15-24-29(26(16-19)36-18-27(33)34)28-22(30(31)35)12-8-13-23(28)32(24)17-20-9-6-7-14-25(20)37-21-10-4-3-5-11-21/h3-16H,2,17-18H2,1H3,(H2,31,35)(H,33,34)
InChIKeyMAWPNDMUCQUHGD-UHFFFAOYSA-N
XLogP5.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid (CID 21264313) is 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid is CCc1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3ccccc3Oc3ccccc3)c2c1.
What is the InChIKey of 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
The InChIKey is MAWPNDMUCQUHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-2-19-15-24-29(26(16-19)36-18-27(33)34)28-22(30(31)35)12-8-13-23(28)32(24)17-20-9-6-7-14-25(20)37-21-10-4-3-5-11-21/h3-16H,2,17-18H2,1H3,(H2,31,35)(H,33,34).
What are the key properties of 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid?
2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid has a molecular weight of 494.55 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 21264313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).