7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one

C23H21N5OS — CID 162529500

About 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one

7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one (PubChem CID 162529500) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
• PubChem CID: 162529500
• Molecular Formula: C23H21N5OS
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.15
• IUPAC Name: 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
• SMILES: C=C(CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(NC)c2C1=O)c1nccs1
• InChI: InChI=1S/C23H21N5OS/c1-14(22-25-8-9-30-22)12-28-13-18-17(6-7-19(24-2)21(18)23(28)29)15-4-5-16-11-26-27(3)20(16)10-15/h4-11,24H,1,12-13H2,2-3H3
• InChIKey: CBUMUGKNHOUGGI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one?

The IUPAC name of 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one (CID 162529500) is 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one.

What is the SMILES notation for 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one?

The canonical SMILES for 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one is C=C(CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(NC)c2C1=O)c1nccs1.

What is the InChIKey of 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one?

The InChIKey is CBUMUGKNHOUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-14(22-25-8-9-30-22)12-28-13-18-17(6-7-19(24-2)21(18)23(28)29)15-4-5-16-11-26-27(3)20(16)10-15/h4-11,24H,1,12-13H2,2-3H3.

What are the key properties of 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one?

7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one has a molecular weight of 415.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 162529500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).