2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

C28H19ClN4O3 — CID 5299176

IUPAC2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)C12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C28H19ClN4O3/c29-21-12-6-4-8-17(21)15-32-22-13-7-5-11-19(22)28(27(32)35)20(14-30)25(31)33(18-9-2-1-3-10-18)23-16-36-26(34)24(23)28/h1-13H,15-16,31H2
InChIKeyDZJJJQFUPDYZPT-UHFFFAOYSA-N
MW494.94 g/mol
LogP4.15
Rot. Bonds3

About 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (PubChem CID 5299176) has the molecular formula C28H19ClN4O3 and a molecular weight of 494.94 g/mol. Its IUPAC name is 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
PubChem CID5299176
Molecular FormulaC28H19ClN4O3
Molecular Weight494.94 g/mol
Exact Mass494.11
IUPAC Name2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)C12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C28H19ClN4O3/c29-21-12-6-4-8-17(21)15-32-22-13-7-5-11-19(22)28(27(32)35)20(14-30)25(31)33(18-9-2-1-3-10-18)23-16-36-26(34)24(23)28/h1-13H,15-16,31H2
InChIKeyDZJJJQFUPDYZPT-UHFFFAOYSA-N
XLogP4.15
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (CID 5299176) is 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)C12C(=O)N(Cc1ccccc1Cl)c1ccccc12.
What is the InChIKey of 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The InChIKey is DZJJJQFUPDYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O3/c29-21-12-6-4-8-17(21)15-32-22-13-7-5-11-19(22)28(27(32)35)20(14-30)25(31)33(18-9-2-1-3-10-18)23-16-36-26(34)24(23)28/h1-13H,15-16,31H2.
What are the key properties of 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile has a molecular weight of 494.94 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 5299176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).