ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C30H33N3O4 — CID 170650231

About ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170650231) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170650231
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4c(c3)C(N)CCO4)cc12
• InChI: InChI=1S/C30H33N3O4/c1-4-35-30(34)17-22-7-5-6-8-28(22)37-18-26-24-16-20(9-11-27(24)33(32-26)19(2)3)21-10-12-29-23(15-21)25(31)13-14-36-29/h5-12,15-16,19,25H,4,13-14,17-18,31H2,1-3H3
• InChIKey: NWYHGCHDGWFHOE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170650231) is ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4c(c3)C(N)CCO4)cc12.

What is the InChIKey of ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is NWYHGCHDGWFHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-35-30(34)17-22-7-5-6-8-28(22)37-18-26-24-16-20(9-11-27(24)33(32-26)19(2)3)21-10-12-29-23(15-21)25(31)13-14-36-29/h5-12,15-16,19,25H,4,13-14,17-18,31H2,1-3H3.

What are the key properties of ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 499.61 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(4-amino-3,4-dihydro-2H-chromen-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170650231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).