2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile

C25H21N3O4 — CID 2962015

IUPAC2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
SMILESCOc1cccc(CN2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3ccccc32)c1
InChIInChI=1S/C25H21N3O4/c1-31-16-7-4-6-15(12-16)14-28-19-9-3-2-8-17(19)25(24(28)30)18(13-26)23(27)32-21-11-5-10-20(29)22(21)25/h2-4,6-9,12H,5,10-11,14,27H2,1H3
InChIKeyFDHUJJJYWOWHQI-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.21
Rot. Bonds3

About 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile

2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (PubChem CID 2962015) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
PubChem CID2962015
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
SMILESCOc1cccc(CN2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3ccccc32)c1
InChIInChI=1S/C25H21N3O4/c1-31-16-7-4-6-15(12-16)14-28-19-9-3-2-8-17(19)25(24(28)30)18(13-26)23(27)32-21-11-5-10-20(29)22(21)25/h2-4,6-9,12H,5,10-11,14,27H2,1H3
InChIKeyFDHUJJJYWOWHQI-UHFFFAOYSA-N
XLogP3.21
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (CID 2962015) is 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is COc1cccc(CN2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3ccccc32)c1.
What is the InChIKey of 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
The InChIKey is FDHUJJJYWOWHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-31-16-7-4-6-15(12-16)14-28-19-9-3-2-8-17(19)25(24(28)30)18(13-26)23(27)32-21-11-5-10-20(29)22(21)25/h2-4,6-9,12H,5,10-11,14,27H2,1H3.
What are the key properties of 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?
2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile has a molecular weight of 427.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[(3-methoxyphenyl)methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 2962015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).