4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid

C28H30N2O5 — CID 90300418

IUPAC4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid
SMILESCCn1c2ccccc2c2cc(N(Cc3ccc(OC)cc3OC)C(=O)CC(C)C(=O)O)ccc21
InChIInChI=1S/C28H30N2O5/c1-5-29-24-9-7-6-8-22(24)23-15-20(11-13-25(23)29)30(27(31)14-18(2)28(32)33)17-19-10-12-21(34-3)16-26(19)35-4/h6-13,15-16,18H,5,14,17H2,1-4H3,(H,32,33)
InChIKeyFWMSYQILOVECGE-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.48
Rot. Bonds9

About 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid

4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid (PubChem CID 90300418) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid
PubChem CID90300418
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid
SMILESCCn1c2ccccc2c2cc(N(Cc3ccc(OC)cc3OC)C(=O)CC(C)C(=O)O)ccc21
InChIInChI=1S/C28H30N2O5/c1-5-29-24-9-7-6-8-22(24)23-15-20(11-13-25(23)29)30(27(31)14-18(2)28(32)33)17-19-10-12-21(34-3)16-26(19)35-4/h6-13,15-16,18H,5,14,17H2,1-4H3,(H,32,33)
InChIKeyFWMSYQILOVECGE-UHFFFAOYSA-N
XLogP5.48
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(9-ethylcarbazol-3-yl)methanamine;oxalic acid
CID 16189759
5-(2,6-dimethoxyphenyl)-3-methyl-1-((9-methyl-9H-carbazol-3-yl)methyl)pyrrolidin-2-one
CID 69081708
7-(2,6-dimethoxyphenyl)-1-((9-methyl-9H-carbazol-3-yl)methyl)azepan-2-one
CID 69082376
9-(3-(2,4,6-Trimethoxyphenyl)-4,5-dihydro-5-isoxazolyl)-9H-carbazole
CID 363864
3-(1-benzylindol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 4616417
4-[4-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-indol-1-yl]-4-oxo-butyric acid
CID 52939743
2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811714
2-[3-[3-(2,4-Dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811715
2-[(3R)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812236
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206549
2-[6-Fluoro-3-[[2-(2-methoxyphenyl)acetyl]-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67426192
2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67427578

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid (CID 90300418) is 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid is CCn1c2ccccc2c2cc(N(Cc3ccc(OC)cc3OC)C(=O)CC(C)C(=O)O)ccc21.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is FWMSYQILOVECGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-5-29-24-9-7-6-8-22(24)23-15-20(11-13-25(23)29)30(27(31)14-18(2)28(32)33)17-19-10-12-21(34-3)16-26(19)35-4/h6-13,15-16,18H,5,14,17H2,1-4H3,(H,32,33).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid?
4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methyl-(9-ethylcarbazol-3-yl)amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 90300418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).