ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C31H31N3O3 — CID 170559404

IUPACethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4cccc(N)c4c3)cc12
InChIInChI=1S/C31H31N3O3/c1-4-36-31(35)18-24-8-5-6-11-30(24)37-19-28-26-17-23(14-15-29(26)34(33-28)20(2)3)22-13-12-21-9-7-10-27(32)25(21)16-22/h5-17,20H,4,18-19,32H2,1-3H3
InChIKeyULIAOTMLWNKGHD-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.70
Rot. Bonds8

About ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559404) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559404
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Nameethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4cccc(N)c4c3)cc12
InChIInChI=1S/C31H31N3O3/c1-4-36-31(35)18-24-8-5-6-11-30(24)37-19-28-26-17-23(14-15-29(26)34(33-28)20(2)3)22-13-12-21-9-7-10-27(32)25(21)16-22/h5-17,20H,4,18-19,32H2,1-3H3
InChIKeyULIAOTMLWNKGHD-UHFFFAOYSA-N
XLogP6.70
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559404) is ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4cccc(N)c4c3)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is ULIAOTMLWNKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-4-36-31(35)18-24-8-5-6-11-30(24)37-19-28-26-17-23(14-15-29(26)34(33-28)20(2)3)22-13-12-21-9-7-10-27(32)25(21)16-22/h5-17,20H,4,18-19,32H2,1-3H3.
What are the key properties of ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 493.61 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(8-aminonaphthalen-2-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).