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

IUPAC7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(N)c2C1=O)c1ccnc(Cl)c1
InChIInChI=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)
InChIKeyBUBRBCLZZNMFGI-UHFFFAOYSA-N
MW498.01 g/mol
LogP6.26
Rot. Bonds5

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 Name7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one
PubChem CID162529325
Molecular FormulaC27H20ClN5OS
Molecular Weight498.01 g/mol
Exact Mass497.11
IUPAC Name7-amino-2-[2-(2-chloro-4-pyridinyl)prop-2-enyl]-4-(3-thiophen-2-yl-1H-indazol-5-yl)-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(N)c2C1=O)c1ccnc(Cl)c1
InChIInChI=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)
InChIKeyBUBRBCLZZNMFGI-UHFFFAOYSA-N
XLogP6.26
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).