(3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C30H33N3O5S — CID 59077656

IUPAC(3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N3CCC(O)CC3)c1C)C(=O)N2
InChIInChI=1S/C30H33N3O5S/c1-17-6-5-7-18(2)25(17)16-39(37,38)22-8-9-26-23(14-22)24(29(35)32-26)15-27-19(3)28(20(4)31-27)30(36)33-12-10-21(34)11-13-33/h5-9,14-15,21,31,34H,10-13,16H2,1-4H3,(H,32,35)/b24-15-
InChIKeyMXKMUTXXJDWZHD-IWIPYMOSSA-N
MW547.68 g/mol
LogP4.31
Rot. Bonds5

About (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 59077656) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID59077656
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Name(3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N3CCC(O)CC3)c1C)C(=O)N2
InChIInChI=1S/C30H33N3O5S/c1-17-6-5-7-18(2)25(17)16-39(37,38)22-8-9-26-23(14-22)24(29(35)32-26)15-27-19(3)28(20(4)31-27)30(36)33-12-10-21(34)11-13-33/h5-9,14-15,21,31,34H,10-13,16H2,1-4H3,(H,32,35)/b24-15-
InChIKeyMXKMUTXXJDWZHD-IWIPYMOSSA-N
XLogP4.31
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 59077656) is (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1cccc(C)c1CS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N3CCC(O)CC3)c1C)C(=O)N2.
What is the InChIKey of (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is MXKMUTXXJDWZHD-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-17-6-5-7-18(2)25(17)16-39(37,38)22-8-9-26-23(14-22)24(29(35)32-26)15-27-19(3)28(20(4)31-27)30(36)33-12-10-21(34)11-13-33/h5-9,14-15,21,31,34H,10-13,16H2,1-4H3,(H,32,35)/b24-15-.
What are the key properties of (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 547.68 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(2,6-dimethylphenyl)methylsulfonyl]-3-[[4-(4-hydroxypiperidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 59077656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).