N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide

C49H42N12O5S2 — CID 160893111

IUPACN-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cnn(C)c3)cc12.Cn1cc(-c2cc3c(-c4cccc(NC(=O)c5nccs5)c4CO)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C25H22N6O2S.C24H20N6O3S/c1-3-15-16(5-4-6-20(15)30-24(33)25-27-9-10-34-25)17-7-8-18(23(26)32)22-19(17)11-21(29-22)14-12-28-31(2)13-14;1-30-11-13(10-27-30)20-9-17-15(5-6-16(22(25)32)21(17)28-20)14-3-2-4-19(18(14)12-31)29-23(33)24-26-7-8-34-24/h4-13,29H,3H2,1-2H3,(H2,26,32)(H,30,33);2-11,28,31H,12H2,1H3,(H2,25,32)(H,29,33)
InChIKeySONMDVOAHDBAGV-UHFFFAOYSA-N
MW943.09 g/mol
LogP8.14
Rot. Bonds12

About N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide

N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 160893111) has the molecular formula C49H42N12O5S2 and a molecular weight of 943.09 g/mol. Its IUPAC name is N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide
PubChem CID160893111
Molecular FormulaC49H42N12O5S2
Molecular Weight943.09 g/mol
Exact Mass942.28
IUPAC NameN-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cnn(C)c3)cc12.Cn1cc(-c2cc3c(-c4cccc(NC(=O)c5nccs5)c4CO)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C25H22N6O2S.C24H20N6O3S/c1-3-15-16(5-4-6-20(15)30-24(33)25-27-9-10-34-25)17-7-8-18(23(26)32)22-19(17)11-21(29-22)14-12-28-31(2)13-14;1-30-11-13(10-27-30)20-9-17-15(5-6-16(22(25)32)21(17)28-20)14-3-2-4-19(18(14)12-31)29-23(33)24-26-7-8-34-24/h4-13,29H,3H2,1-2H3,(H2,26,32)(H,30,33);2-11,28,31H,12H2,1H3,(H2,25,32)(H,29,33)
InChIKeySONMDVOAHDBAGV-UHFFFAOYSA-N
XLogP8.14
TPSA257.61 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.09
LogP ≤ 58.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide (CID 160893111) is N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide is CCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(N)=O)c2[nH]c(-c3cnn(C)c3)cc12.Cn1cc(-c2cc3c(-c4cccc(NC(=O)c5nccs5)c4CO)ccc(C(N)=O)c3[nH]2)cn1.
What is the InChIKey of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is SONMDVOAHDBAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S.C24H20N6O3S/c1-3-15-16(5-4-6-20(15)30-24(33)25-27-9-10-34-25)17-7-8-18(23(26)32)22-19(17)11-21(29-22)14-12-28-31(2)13-14;1-30-11-13(10-27-30)20-9-17-15(5-6-16(22(25)32)21(17)28-20)14-3-2-4-19(18(14)12-31)29-23(33)24-26-7-8-34-24/h4-13,29H,3H2,1-2H3,(H2,26,32)(H,30,33);2-11,28,31H,12H2,1H3,(H2,25,32)(H,29,33).
What are the key properties of N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide?
N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 943.09 g/mol, XLogP of 8.14, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-ethylphenyl]-1,3-thiazole-2-carboxamide;N-[3-[7-carbamoyl-2-(1-methylpyrazol-4-yl)-1H-indol-4-yl]-2-(hydroxymethyl)phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 160893111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).