ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate

C30H32N4O4 — CID 170558861

IUPACethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C2CCC2)c1OC
InChIInChI=1S/C30H32N4O4/c1-3-37-28(35)17-20-8-4-5-13-27(20)38-18-25-24-16-19(14-15-26(24)34(33-25)21-9-6-10-21)22-11-7-12-23(30(31)32)29(22)36-2/h4-5,7-8,11-16,21H,3,6,9-10,17-18H2,1-2H3,(H3,31,32)
InChIKeyCKQVLTAKFMEEJP-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.41
Rot. Bonds10

About ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170558861) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170558861
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Nameethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C2CCC2)c1OC
InChIInChI=1S/C30H32N4O4/c1-3-37-28(35)17-20-8-4-5-13-27(20)38-18-25-24-16-19(14-15-26(24)34(33-25)21-9-6-10-21)22-11-7-12-23(30(31)32)29(22)36-2/h4-5,7-8,11-16,21H,3,6,9-10,17-18H2,1-2H3,(H3,31,32)
InChIKeyCKQVLTAKFMEEJP-UHFFFAOYSA-N
XLogP5.41
TPSA112.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate (CID 170558861) is ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)OCC)nn3C2CCC2)c1OC.
What is the InChIKey of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is CKQVLTAKFMEEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-3-37-28(35)17-20-8-4-5-13-27(20)38-18-25-24-16-19(14-15-26(24)34(33-25)21-9-6-10-21)22-11-7-12-23(30(31)32)29(22)36-2/h4-5,7-8,11-16,21H,3,6,9-10,17-18H2,1-2H3,(H3,31,32).
What are the key properties of ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 512.61 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(3-carbamimidoyl-2-methoxyphenyl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170558861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).