2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid

C32H30N2O4 — CID 21264312

IUPAC2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid
SMILESCC(C)c1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(Cc4ccccc4)c3)c2c1
InChIInChI=1S/C32H30N2O4/c1-20(2)24-16-27-31(28(17-24)38-19-29(35)36)30-25(32(33)37)12-7-13-26(30)34(27)18-23-11-6-10-22(15-23)14-21-8-4-3-5-9-21/h3-13,15-17,20H,14,18-19H2,1-2H3,(H2,33,37)(H,35,36)
InChIKeyUDYTXNXHUZCYPH-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.12
Rot. Bonds9

About 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid

2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid (PubChem CID 21264312) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid
PubChem CID21264312
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid
SMILESCC(C)c1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(Cc4ccccc4)c3)c2c1
InChIInChI=1S/C32H30N2O4/c1-20(2)24-16-27-31(28(17-24)38-19-29(35)36)30-25(32(33)37)12-7-13-26(30)34(27)18-23-11-6-10-22(15-23)14-21-8-4-3-5-9-21/h3-13,15-17,20H,14,18-19H2,1-2H3,(H2,33,37)(H,35,36)
InChIKeyUDYTXNXHUZCYPH-UHFFFAOYSA-N
XLogP6.12
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-carbamoyl-9-[(3-carbamoylphenyl)methyl]-2-phenylcarbazol-4-yl]oxyacetic acid
CID 70241092
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
2-(9-benzyl-5-carbamoyl-2-thiophen-2-ylcarbazol-4-yl)oxyacetic acid
CID 22337722
2-[[2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetyl]amino]acetic acid
CID 10137599
ethyl 2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetate
CID 10135735
2-[2-butyl-5-carbamoyl-9-[(4-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 70240902
9-[(2-benzylphenyl)methyl]-7-propan-2-ylcarbazole-4-carboxamide
CID 174401296
2-[5-carbamoyl-9-(3-phenylpropyl)carbazol-4-yl]oxyacetic acid
CID 22740410
2-[5-carbamoyl-2-ethyl-9-[(2-phenoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 21264313
2-[5-carbamoyl-2-(furan-2-yl)-9-[(4-phenylmethoxyphenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 67567398
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid?
The IUPAC name of 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid (CID 21264312) is 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid is CC(C)c1cc(OCC(=O)O)c2c3c(C(N)=O)cccc3n(Cc3cccc(Cc4ccccc4)c3)c2c1.
What is the InChIKey of 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid?
The InChIKey is UDYTXNXHUZCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-20(2)24-16-27-31(28(17-24)38-19-29(35)36)30-25(32(33)37)12-7-13-26(30)34(27)18-23-11-6-10-22(15-23)14-21-8-4-3-5-9-21/h3-13,15-17,20H,14,18-19H2,1-2H3,(H2,33,37)(H,35,36).
What are the key properties of 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid?
2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid has a molecular weight of 506.60 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(3-benzylphenyl)methyl]-5-carbamoyl-2-propan-2-ylcarbazol-4-yl]oxyacetic acid is sourced from PubChem (CID 21264312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).