2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

C25H29N3O7 — CID 58885673

IUPAC2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(C(=O)NCCN3CCOCC3)c1)CCC2
InChIInChI=1S/C25H29N3O7/c1-15-13-20(27-24(31)25(32)33)17-3-2-4-18(17)22(15)35-16-5-6-21(29)19(14-16)23(30)26-7-8-28-9-11-34-12-10-28/h5-6,13-14,29H,2-4,7-12H2,1H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyJTTBKDJHUHIHKT-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.07
Rot. Bonds7

About 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (PubChem CID 58885673) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
PubChem CID58885673
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(C(=O)NCCN3CCOCC3)c1)CCC2
InChIInChI=1S/C25H29N3O7/c1-15-13-20(27-24(31)25(32)33)17-3-2-4-18(17)22(15)35-16-5-6-21(29)19(14-16)23(30)26-7-8-28-9-11-34-12-10-28/h5-6,13-14,29H,2-4,7-12H2,1H3,(H,26,30)(H,27,31)(H,32,33)
InChIKeyJTTBKDJHUHIHKT-UHFFFAOYSA-N
XLogP2.07
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid with MolForge

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Related Compounds

2-hydroxy-5-iodo-N-(2-morpholin-4-ylethyl)benzamide
CID 103600398
5-bromo-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
CID 47100697
2,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51072890
1,2-dimethyl-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 91130996
3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
2-methyl-N-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 27241616
2-methyl-N-(2-morpholin-4-ylethyl)-5-propan-2-ylbenzamide
CID 110764588
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
3-iodo-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 134052243
6-methyl-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 142825868
N-(2-morpholin-4-ylethyl)-4-propan-2-yloxybenzamide
CID 6471257
2-hydroxy-5-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 46602004

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (CID 58885673) is 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(C(=O)NCCN3CCOCC3)c1)CCC2.
What is the InChIKey of 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The InChIKey is JTTBKDJHUHIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-15-13-20(27-24(31)25(32)33)17-3-2-4-18(17)22(15)35-16-5-6-21(29)19(14-16)23(30)26-7-8-28-9-11-34-12-10-28/h5-6,13-14,29H,2-4,7-12H2,1H3,(H,26,30)(H,27,31)(H,32,33).
What are the key properties of 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid has a molecular weight of 483.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 58885673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).