ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate

C30H32N4O3 — CID 170559521

IUPACethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
SMILES[H]/N=C(\N)c1cccc(-c2ccc3nn(C4CCCC4)c(COc4ccccc4CC(=O)OCC)c3c2)c1
InChIInChI=1S/C30H32N4O3/c1-2-36-29(35)18-22-8-3-6-13-28(22)37-19-27-25-17-21(20-9-7-10-23(16-20)30(31)32)14-15-26(25)33-34(27)24-11-4-5-12-24/h3,6-10,13-17,24H,2,4-5,11-12,18-19H2,1H3,(H3,31,32)
InChIKeyJKFBLRZMLMIINM-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.79
Rot. Bonds9

About ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559521) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559521
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Nameethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
SMILES[H]/N=C(\N)c1cccc(-c2ccc3nn(C4CCCC4)c(COc4ccccc4CC(=O)OCC)c3c2)c1
InChIInChI=1S/C30H32N4O3/c1-2-36-29(35)18-22-8-3-6-13-28(22)37-19-27-25-17-21(20-9-7-10-23(16-20)30(31)32)14-15-26(25)33-34(27)24-11-4-5-12-24/h3,6-10,13-17,24H,2,4-5,11-12,18-19H2,1H3,(H3,31,32)
InChIKeyJKFBLRZMLMIINM-UHFFFAOYSA-N
XLogP5.79
TPSA103.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate (CID 170559521) is ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate is [H]/N=C(\N)c1cccc(-c2ccc3nn(C4CCCC4)c(COc4ccccc4CC(=O)OCC)c3c2)c1.
What is the InChIKey of ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is JKFBLRZMLMIINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-2-36-29(35)18-22-8-3-6-13-28(22)37-19-27-25-17-21(20-9-7-10-23(16-20)30(31)32)14-15-26(25)33-34(27)24-11-4-5-12-24/h3,6-10,13-17,24H,2,4-5,11-12,18-19H2,1H3,(H3,31,32).
What are the key properties of ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 496.61 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(3-carbamimidoylphenyl)-2-cyclopentylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).