2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

C27H21FN4O3 — CID 18886564

About 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (PubChem CID 18886564) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
• PubChem CID: 18886564
• Molecular Formula: C27H21FN4O3
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.16
• IUPAC Name: 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
• SMILES: C=CCn1c(C)cc2c(c1=O)C1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C#N)=C(N)O2
• InChI: InChI=1S/C27H21FN4O3/c1-3-11-31-16(2)12-22-23(25(31)33)27(20(14-29)24(30)35-22)19-9-4-5-10-21(19)32(26(27)34)15-17-7-6-8-18(28)13-17/h3-10,12-13H,1,11,15,30H2,2H3
• InChIKey: LPZMMNAHGKSFHT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 101.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

The IUPAC name of 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (CID 18886564) is 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

The canonical SMILES for 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is C=CCn1c(C)cc2c(c1=O)C1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C#N)=C(N)O2.

What is the InChIKey of 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

The InChIKey is LPZMMNAHGKSFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-3-11-31-16(2)12-22-23(25(31)33)27(20(14-29)24(30)35-22)19-9-4-5-10-21(19)32(26(27)34)15-17-7-6-8-18(28)13-17/h3-10,12-13H,1,11,15,30H2,2H3.

What are the key properties of 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile has a molecular weight of 468.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is sourced from PubChem (CID 18886564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).