(3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

C22H16N4O4 — CID 40963609

About (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

(3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (PubChem CID 40963609) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.

Molecular Properties

• Compound Name: (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
• PubChem CID: 40963609
• Molecular Formula: C22H16N4O4
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.12
• IUPAC Name: (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
• SMILES: Cc1cc2c(c(=O)n1Cc1ccco1)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
• InChI: InChI=1S/C22H16N4O4/c1-12-9-17-18(20(27)26(12)11-13-5-4-8-29-13)22(15(10-23)19(24)30-17)14-6-2-3-7-16(14)25-21(22)28/h2-9H,11,24H2,1H3,(H,25,28)/t22-/m0/s1
• InChIKey: NXWFVGUNEKQIKW-QFIPXVFZSA-N
• XLogP: 2.12
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

The IUPAC name of (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile (CID 40963609) is (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile.

What is the SMILES notation for (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

The canonical SMILES for (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is Cc1cc2c(c(=O)n1Cc1ccco1)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2.

What is the InChIKey of (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

The InChIKey is NXWFVGUNEKQIKW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-12-9-17-18(20(27)26(12)11-13-5-4-8-29-13)22(15(10-23)19(24)30-17)14-6-2-3-7-16(14)25-21(22)28/h2-9H,11,24H2,1H3,(H,25,28)/t22-/m0/s1.

What are the key properties of (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile?

(3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile has a molecular weight of 400.39 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2'-amino-6'-(furan-2-ylmethyl)-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile is sourced from PubChem (CID 40963609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).