ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C30H30N4O3 — CID 170559309

IUPACethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4nc(N)ccc4c3)cc12
InChIInChI=1S/C30H30N4O3/c1-4-36-30(35)17-23-7-5-6-8-28(23)37-18-26-24-16-21(10-13-27(24)34(33-26)19(2)3)20-9-12-25-22(15-20)11-14-29(31)32-25/h5-16,19H,4,17-18H2,1-3H3,(H2,31,32)
InChIKeyNIGSGSFMLJIWJW-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.10
Rot. Bonds8

About ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559309) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559309
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Nameethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4nc(N)ccc4c3)cc12
InChIInChI=1S/C30H30N4O3/c1-4-36-30(35)17-23-7-5-6-8-28(23)37-18-26-24-16-21(10-13-27(24)34(33-26)19(2)3)20-9-12-25-22(15-20)11-14-29(31)32-25/h5-16,19H,4,17-18H2,1-3H3,(H2,31,32)
InChIKeyNIGSGSFMLJIWJW-UHFFFAOYSA-N
XLogP6.10
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559309) is ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3ccc4nc(N)ccc4c3)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is NIGSGSFMLJIWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-4-36-30(35)17-23-7-5-6-8-28(23)37-18-26-24-16-21(10-13-27(24)34(33-26)19(2)3)20-9-12-25-22(15-20)11-14-29(31)32-25/h5-16,19H,4,17-18H2,1-3H3,(H2,31,32).
What are the key properties of ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 494.60 g/mol, XLogP of 6.10, 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-(2-aminoquinolin-6-yl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).