ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate

C27H31N3O5S — CID 67962384

IUPACethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate
SMILESCCOC(=O)C=CC[C@H](c1cc2nn(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C27H31N3O5S/c1-5-35-25(31)8-6-7-24(36(4,33)34)21-16-23-22(15-20(21)18-11-12-18)26(27(32)28-3)30(29-23)19-13-9-17(2)10-14-19/h6,8-10,13-16,18,24H,5,7,11-12H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyZUDVYSLFKYCXCL-XMMPIXPASA-N
MW509.63 g/mol
LogP4.17
Rot. Bonds9

About ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate

ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate (PubChem CID 67962384) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate.

Molecular Properties

Compound Nameethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate
PubChem CID67962384
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nameethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate
SMILESCCOC(=O)C=CC[C@H](c1cc2nn(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
InChIInChI=1S/C27H31N3O5S/c1-5-35-25(31)8-6-7-24(36(4,33)34)21-16-23-22(15-20(21)18-11-12-18)26(27(32)28-3)30(29-23)19-13-9-17(2)10-14-19/h6,8-10,13-16,18,24H,5,7,11-12H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyZUDVYSLFKYCXCL-XMMPIXPASA-N
XLogP4.17
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate
CID 67775015
5-cyclopropyl-N-methyl-2-(5-methyl-2-pyridinyl)-6-[1-methylsulfonyl-3-(oxetan-3-yl)propyl]indazole-3-carboxamide
CID 123169567
6-[3-(cyclopropanecarbonylamino)propyl-methylsulfonylamino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)indazole-3-carboxamide
CID 69252324
2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 56962854
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-2-[4-(4-fluoroanilino)phenyl]-N-methylindazole-3-carboxamide
CID 56962929
5-cyclopropyl-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(5-methyl-2-pyridinyl)indazole-3-carboxamide
CID 71766662
2-(4-bromo-3-fluorophenyl)-5-cyclopropyl-6-(methanesulfonamido)-N-methylindazole-3-carboxamide
CID 56963170
2-(4-chlorophenyl)-5-cyclopropyl-6-[2-(3-hydroxyazetidin-1-yl)ethyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 71768584
5-cyclopropyl-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(5-methyl-2-pyridinyl)indazole-3-carboxamide
CID 71766663
2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]indazole-3-carboxamide
CID 56962453
2-(4-bromophenyl)-5-cyclopropyl-6-[3-(3-methoxypropanoylamino)propyl-methylsulfonylamino]-N-methylindazole-3-carboxamide
CID 69250184
5-cyclopropyl-2-[4-(3-hydroxyanilino)phenyl]-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methylindazole-3-carboxamide
CID 67512363

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate?
The IUPAC name of ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate (CID 67962384) is ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate.
What is the SMILES notation for ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate?
The canonical SMILES for ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate is CCOC(=O)C=CC[C@H](c1cc2nn(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O.
What is the InChIKey of ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate?
The InChIKey is ZUDVYSLFKYCXCL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-5-35-25(31)8-6-7-24(36(4,33)34)21-16-23-22(15-20(21)18-11-12-18)26(27(32)28-3)30(29-23)19-13-9-17(2)10-14-19/h6,8-10,13-16,18,24H,5,7,11-12H2,1-4H3,(H,28,32)/t24-/m1/s1.
What are the key properties of ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate?
ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate has a molecular weight of 509.63 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)indazol-6-yl]-5-methylsulfonylpent-2-enoate is sourced from PubChem (CID 67962384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).