ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate

C27H30ClN3O3 — CID 90356253

IUPACethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1ccc2cc(OCc3ccc4c(c3)c(Cl)nn4C(C)C)ccc2c1
InChIInChI=1S/C27H30ClN3O3/c1-5-33-26(32)16-30(4)15-19-6-8-22-14-23(10-9-21(22)12-19)34-17-20-7-11-25-24(13-20)27(28)29-31(25)18(2)3/h6-14,18H,5,15-17H2,1-4H3
InChIKeyNORHAQWESALAJR-UHFFFAOYSA-N
MW480.01 g/mol
LogP6.00
Rot. Bonds9

About ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate

ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate (PubChem CID 90356253) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate
PubChem CID90356253
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Nameethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1ccc2cc(OCc3ccc4c(c3)c(Cl)nn4C(C)C)ccc2c1
InChIInChI=1S/C27H30ClN3O3/c1-5-33-26(32)16-30(4)15-19-6-8-22-14-23(10-9-21(22)12-19)34-17-20-7-11-25-24(13-20)27(28)29-31(25)18(2)3/h6-14,18H,5,15-17H2,1-4H3
InChIKeyNORHAQWESALAJR-UHFFFAOYSA-N
XLogP6.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate (CID 90356253) is ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate is CCOC(=O)CN(C)Cc1ccc2cc(OCc3ccc4c(c3)c(Cl)nn4C(C)C)ccc2c1.
What is the InChIKey of ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate?
The InChIKey is NORHAQWESALAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-5-33-26(32)16-30(4)15-19-6-8-22-14-23(10-9-21(22)12-19)34-17-20-7-11-25-24(13-20)27(28)29-31(25)18(2)3/h6-14,18H,5,15-17H2,1-4H3.
What are the key properties of ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate?
ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate has a molecular weight of 480.01 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate is sourced from PubChem (CID 90356253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).