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

C23H21N5OS — CID 162529500

IUPAC7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(NC)c2C1=O)c1nccs1
InChIInChI=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
InChIKeyCBUMUGKNHOUGGI-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.41
Rot. Bonds5

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 Name7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
PubChem CID162529500
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESC=C(CN1Cc2c(-c3ccc4cnn(C)c4c3)ccc(NC)c2C1=O)c1nccs1
InChIInChI=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
InChIKeyCBUMUGKNHOUGGI-UHFFFAOYSA-N
XLogP4.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).