ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate

C29H29N5O5 — CID 73175253

IUPACethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate
SMILESCCOC=NC1=C(C#N)C2(C(=O)N(C(OCC)OCC)c3ccccc32)c2c(C)nn(-c3ccccc3)c2O1
InChIInChI=1S/C29H29N5O5/c1-5-36-18-31-25-22(17-30)29(24-19(4)32-34(26(24)39-25)20-13-9-8-10-14-20)21-15-11-12-16-23(21)33(27(29)35)28(37-6-2)38-7-3/h8-16,18,28H,5-7H2,1-4H3
InChIKeyNSXXHWCQVGGIOC-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.36
Rot. Bonds9

About ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate

ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate (PubChem CID 73175253) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate
PubChem CID73175253
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Nameethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate
SMILESCCOC=NC1=C(C#N)C2(C(=O)N(C(OCC)OCC)c3ccccc32)c2c(C)nn(-c3ccccc3)c2O1
InChIInChI=1S/C29H29N5O5/c1-5-36-18-31-25-22(17-30)29(24-19(4)32-34(26(24)39-25)20-13-9-8-10-14-20)21-15-11-12-16-23(21)33(27(29)35)28(37-6-2)38-7-3/h8-16,18,28H,5-7H2,1-4H3
InChIKeyNSXXHWCQVGGIOC-UHFFFAOYSA-N
XLogP4.36
TPSA111.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate?
The IUPAC name of ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate (CID 73175253) is ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate.
What is the SMILES notation for ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate?
The canonical SMILES for ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate is CCOC=NC1=C(C#N)C2(C(=O)N(C(OCC)OCC)c3ccccc32)c2c(C)nn(-c3ccccc3)c2O1.
What is the InChIKey of ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate?
The InChIKey is NSXXHWCQVGGIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-5-36-18-31-25-22(17-30)29(24-19(4)32-34(26(24)39-25)20-13-9-8-10-14-20)21-15-11-12-16-23(21)33(27(29)35)28(37-6-2)38-7-3/h8-16,18,28H,5-7H2,1-4H3.
What are the key properties of ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate?
ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate has a molecular weight of 527.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate is sourced from PubChem (CID 73175253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).