4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C28H28ClN5O2 — CID 170925755

About 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 170925755) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
• PubChem CID: 170925755
• Molecular Formula: C28H28ClN5O2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.19
• IUPAC Name: 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(Cl)ccc6cc[nH]c56)c3C#N)COC(C)(C)C4)C2)C1
• InChI: InChI=1S/C28H28ClN5O2/c1-4-22(35)34-15-28(16-34)8-10-33(14-28)26-18(12-30)23(19-13-36-27(2,3)11-21(19)32-26)24-20(29)6-5-17-7-9-31-25(17)24/h4-7,9,31H,1,8,10-11,13-16H2,2-3H3
• InChIKey: KNKQURWVNCTXHF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The IUPAC name of 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 170925755) is 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(Cl)ccc6cc[nH]c56)c3C#N)COC(C)(C)C4)C2)C1.

What is the InChIKey of 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

The InChIKey is KNKQURWVNCTXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-4-22(35)34-15-28(16-34)8-10-33(14-28)26-18(12-30)23(19-13-36-27(2,3)11-21(19)32-26)24-20(29)6-5-17-7-9-31-25(17)24/h4-7,9,31H,1,8,10-11,13-16H2,2-3H3.

What are the key properties of 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?

4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 502.02 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 170925755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).