N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide

C28H25N5O4 — CID 162528955

IUPACN-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide
SMILESC=C(CN1Cc2c(cc(NC(=O)c3ccc(OC)cc3)cc2-c2ccc3cnn(C)c3c2)C1=O)C(N)=O
InChIInChI=1S/C28H25N5O4/c1-16(26(29)34)14-33-15-24-22(18-4-5-19-13-30-32(2)25(19)10-18)11-20(12-23(24)28(33)36)31-27(35)17-6-8-21(37-3)9-7-17/h4-13H,1,14-15H2,2-3H3,(H2,29,34)(H,31,35)
InChIKeyGVXXPTJOJYSEPB-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.50
Rot. Bonds7

About N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide

N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide (PubChem CID 162528955) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide
PubChem CID162528955
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC NameN-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide
SMILESC=C(CN1Cc2c(cc(NC(=O)c3ccc(OC)cc3)cc2-c2ccc3cnn(C)c3c2)C1=O)C(N)=O
InChIInChI=1S/C28H25N5O4/c1-16(26(29)34)14-33-15-24-22(18-4-5-19-13-30-32(2)25(19)10-18)11-20(12-23(24)28(33)36)31-27(35)17-6-8-21(37-3)9-7-17/h4-13H,1,14-15H2,2-3H3,(H2,29,34)(H,31,35)
InChIKeyGVXXPTJOJYSEPB-UHFFFAOYSA-N
XLogP3.50
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]piperidine-4-carboxamide
CID 162528987
N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
CID 162528297
2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 166914331
2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide
CID 162528790
2-[[7-(3-methyl-2H-indazol-5-yl)-5-[(1-methylpiperidin-4-yl)amino]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 162529445
N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
CID 162529344
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
4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
CID 162528916
2-[[8-[4-amino-3-(trifluoromethyl)phenyl]-3-oxo-1H-benzo[e]isoindol-2-yl]methyl]prop-2-enamide
CID 162529115
N-(3,4-dimethylphenyl)-1-methylindazole-6-carboxamide
CID 110475629
N-(4-methoxyphenyl)-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1087197
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide (CID 162528955) is N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide is C=C(CN1Cc2c(cc(NC(=O)c3ccc(OC)cc3)cc2-c2ccc3cnn(C)c3c2)C1=O)C(N)=O.
What is the InChIKey of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide?
The InChIKey is GVXXPTJOJYSEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-16(26(29)34)14-33-15-24-22(18-4-5-19-13-30-32(2)25(19)10-18)11-20(12-23(24)28(33)36)31-27(35)17-6-8-21(37-3)9-7-17/h4-13H,1,14-15H2,2-3H3,(H2,29,34)(H,31,35).
What are the key properties of N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide?
N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide has a molecular weight of 495.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-carbamoylprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 162528955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).