benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate

C25H19N3O4 — CID 3242793

IUPACbenzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H19N3O4/c1-3-13-28-20-12-8-7-11-18(20)25(24(28)30)19(14-26)22(27)32-16(2)21(25)23(29)31-15-17-9-5-4-6-10-17/h1,4-12H,13,15,27H2,2H3
InChIKeyLKTWHQLGBLDGCK-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.65
Rot. Bonds4

About benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate

benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 3242793) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namebenzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID3242793
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Namebenzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate
SMILESC#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H19N3O4/c1-3-13-28-20-12-8-7-11-18(20)25(24(28)30)19(14-26)22(27)32-16(2)21(25)23(29)31-15-17-9-5-4-6-10-17/h1,4-12H,13,15,27H2,2H3
InChIKeyLKTWHQLGBLDGCK-UHFFFAOYSA-N
XLogP2.65
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5'-Allyl 3'-ethyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3242178
Methyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2860638
ethyl 2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 4305752
Ethyl 2'-amino-3'-cyano-2-oxo-6'-propylspiro[indoline-3,4'-pyran]-5'-carboxylate
CID 2841243
Prop-2-enyl 6'-amino-5'-cyano-2'-methyl-1-(morpholin-4-ylmethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 660415
diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 661668
Methyl 2'-amino-3'-cyano-6'-(2-methoxy-2-oxoethyl)-7-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate
CID 667317
methyl (2'-amino-3'-cyano-7'-methyl-2,5'-dioxo-5'H-spiro[indole-3,4'-pyrano[4,3-b]pyran]-1(2H)-yl)acetate
CID 3236699
butyl (4S)-2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 5389313
2'-Amino-1,7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 655552
Ethyl 2'-amino-3'-cyano-5,6'-dimethyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate
CID 654255
butyl (4S)-2-amino-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carboxylate
CID 5389285

Frequently Asked Questions

What is the IUPAC name of benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate (CID 3242793) is benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate is C#CCN1C(=O)C2(C(C#N)=C(N)OC(C)=C2C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is LKTWHQLGBLDGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-3-13-28-20-12-8-7-11-18(20)25(24(28)30)19(14-26)22(27)32-16(2)21(25)23(29)31-15-17-9-5-4-6-10-17/h1,4-12H,13,15,27H2,2H3.
What are the key properties of benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate?
benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynylspiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 3242793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).