prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C23H24N4O5 — CID 660415

IUPACprop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CN1CCOCC1)c1ccccc12
InChIInChI=1S/C23H24N4O5/c1-3-10-31-21(28)19-15(2)32-20(25)17(13-24)23(19)16-6-4-5-7-18(16)27(22(23)29)14-26-8-11-30-12-9-26/h3-7H,1,8-12,14,25H2,2H3
InChIKeyCCBRGXWHAQRHQB-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.29
Rot. Bonds5

About prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 660415) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID660415
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Nameprop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CN1CCOCC1)c1ccccc12
InChIInChI=1S/C23H24N4O5/c1-3-10-31-21(28)19-15(2)32-20(25)17(13-24)23(19)16-6-4-5-7-18(16)27(22(23)29)14-26-8-11-30-12-9-26/h3-7H,1,8-12,14,25H2,2H3
InChIKeyCCBRGXWHAQRHQB-UHFFFAOYSA-N
XLogP1.29
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 660415) is prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CN1CCOCC1)c1ccccc12.
What is the InChIKey of prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is CCBRGXWHAQRHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-3-10-31-21(28)19-15(2)32-20(25)17(13-24)23(19)16-6-4-5-7-18(16)27(22(23)29)14-26-8-11-30-12-9-26/h3-7H,1,8-12,14,25H2,2H3.
What are the key properties of prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 660415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).