N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide

C30H26N6O2S — CID 162529183

IUPACN-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(NC)c2C1=O)c1ccnc(NC(C)=O)c1
InChIInChI=1S/C30H26N6O2S/c1-17(19-10-11-32-27(14-19)33-18(2)37)15-36-16-23-21(7-9-25(31-3)28(23)30(36)38)20-6-8-24-22(13-20)29(35-34-24)26-5-4-12-39-26/h4-14,31H,1,15-16H2,2-3H3,(H,34,35)(H,32,33,37)
InChIKeyBDRBPGLDFVTOQA-UHFFFAOYSA-N
MW534.65 g/mol
LogP6.02
Rot. Bonds7

About N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide

N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide (PubChem CID 162529183) has the molecular formula C30H26N6O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide
PubChem CID162529183
Molecular FormulaC30H26N6O2S
Molecular Weight534.65 g/mol
Exact Mass534.18
IUPAC NameN-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(NC)c2C1=O)c1ccnc(NC(C)=O)c1
InChIInChI=1S/C30H26N6O2S/c1-17(19-10-11-32-27(14-19)33-18(2)37)15-36-16-23-21(7-9-25(31-3)28(23)30(36)38)20-6-8-24-22(13-20)29(35-34-24)26-5-4-12-39-26/h4-14,31H,1,15-16H2,2-3H3,(H,34,35)(H,32,33,37)
InChIKeyBDRBPGLDFVTOQA-UHFFFAOYSA-N
XLogP6.02
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

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
4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile
CID 162528662
2-[[4-hydroxy-3-oxo-7-(3-phenyl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]-N-methylprop-2-enamide
CID 162528757
7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
CID 162529500
3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide
CID 162528859
2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528408
(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529431
2-[[7-(3-methoxy-1H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 162528600
N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
CID 162528297
2-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridine
CID 137113990
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528788
2-(5-pyridin-4-yl-1H-indazol-3-yl)-4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 137112329

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide (CID 162529183) is N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide is C=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(NC)c2C1=O)c1ccnc(NC(C)=O)c1.
What is the InChIKey of N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide?
The InChIKey is BDRBPGLDFVTOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2S/c1-17(19-10-11-32-27(14-19)33-18(2)37)15-36-16-23-21(7-9-25(31-3)28(23)30(36)38)20-6-8-24-22(13-20)29(35-34-24)26-5-4-12-39-26/h4-14,31H,1,15-16H2,2-3H3,(H,34,35)(H,32,33,37).
What are the key properties of N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide?
N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide has a molecular weight of 534.65 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(methylamino)-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162529183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).