1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide

C25H33N5O5S — CID 89148507

IUPAC1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCOc1cc(N)ccc1Cn1nc(C(=O)NC(C(=O)NCCS(C)(=O)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C25H33N5O5S/c1-25(2,3)22(24(32)27-12-13-36(5,33)34)28-23(31)21-18-8-6-7-9-19(18)30(29-21)15-16-10-11-17(26)14-20(16)35-4/h6-11,14,22H,12-13,15,26H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyFATVRLZQBXTTNT-UHFFFAOYSA-N
MW515.64 g/mol
LogP1.98
Rot. Bonds9

About 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 89148507) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID89148507
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC Name1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCOc1cc(N)ccc1Cn1nc(C(=O)NC(C(=O)NCCS(C)(=O)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C25H33N5O5S/c1-25(2,3)22(24(32)27-12-13-36(5,33)34)28-23(31)21-18-8-6-7-9-19(18)30(29-21)15-16-10-11-17(26)14-20(16)35-4/h6-11,14,22H,12-13,15,26H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyFATVRLZQBXTTNT-UHFFFAOYSA-N
XLogP1.98
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-cyano-2-methoxyphenyl)methyl]-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 143855945
N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide
CID 58124563
1-[(4-aminophenyl)methyl]-N-[1-[[(1S)-2-(hydroxymethyl)cyclopropyl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148543
1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 89148502
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
but-1-ene;1-ethyl-N-[1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 169175691
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148559
1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 143855841
1-[(2,4-difluorophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(3-oxopiperazin-1-yl)ethylamino]butan-2-yl]indazole-3-carboxamide
CID 58124560
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(pyridin-2-ylmethyl)indazole-3-carboxamide
CID 143855936

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide (CID 89148507) is 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide is COc1cc(N)ccc1Cn1nc(C(=O)NC(C(=O)NCCS(C)(=O)=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is FATVRLZQBXTTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-25(2,3)22(24(32)27-12-13-36(5,33)34)28-23(31)21-18-8-6-7-9-19(18)30(29-21)15-16-10-11-17(26)14-20(16)35-4/h6-11,14,22H,12-13,15,26H2,1-5H3,(H,27,32)(H,28,31).
What are the key properties of 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide?
1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 89148507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).