7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one

C27H20ClN5OS — CID 162529325

About 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one

7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one (PubChem CID 162529325) has the molecular formula C27H20ClN5OS and a molecular weight of 498.01 g/mol. Its IUPAC name is 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one
• PubChem CID: 162529325
• Molecular Formula: C27H20ClN5OS
• Molecular Weight: 498.01 g/mol
• Exact Mass: 497.11
• IUPAC Name: 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one
• SMILES: C=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(N)c2C1=O)c1ccnc(Cl)c1
• InChI: InChI=1S/C27H20ClN5OS/c1-15(16-8-9-30-24(28)12-16)13-33-14-20-18(5-6-21(29)25(20)27(33)34)17-4-7-22-19(11-17)26(32-31-22)23-3-2-10-35-23/h2-12H,1,13-14,29H2,(H,31,32)
• InChIKey: BUBRBCLZZNMFGI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.01
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one?

The IUPAC name of 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one (CID 162529325) is 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one.

What is the SMILES notation for 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one?

The canonical SMILES for 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one is C=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(N)c2C1=O)c1ccnc(Cl)c1.

What is the InChIKey of 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one?

The InChIKey is BUBRBCLZZNMFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5OS/c1-15(16-8-9-30-24(28)12-16)13-33-14-20-18(5-6-21(29)25(20)27(33)34)17-4-7-22-19(11-17)26(32-31-22)23-3-2-10-35-23/h2-12H,1,13-14,29H2,(H,31,32).

What are the key properties of 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one?

7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one has a molecular weight of 498.01 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162529325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).