(3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one

C25H25NOS — CID 165411772

IUPAC(3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one
SMILESCc1ccc(/C=C2\C(=O)N(C)c3ccc(-c4ccc(C(C)(C)C)cc4)cc32)s1
InChIInChI=1S/C25H25NOS/c1-16-6-12-20(28-16)15-22-21-14-18(9-13-23(21)26(5)24(22)27)17-7-10-19(11-8-17)25(2,3)4/h6-15H,1-5H3/b22-15-
InChIKeyLCTUCCGVEYFTDI-JCMHNJIXSA-N
MW387.55 g/mol
LogP6.54
Rot. Bonds2

About (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one

(3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one (PubChem CID 165411772) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one
PubChem CID165411772
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC Name(3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one
SMILESCc1ccc(/C=C2\C(=O)N(C)c3ccc(-c4ccc(C(C)(C)C)cc4)cc32)s1
InChIInChI=1S/C25H25NOS/c1-16-6-12-20(28-16)15-22-21-14-18(9-13-23(21)26(5)24(22)27)17-7-10-19(11-8-17)25(2,3)4/h6-15H,1-5H3/b22-15-
InChIKeyLCTUCCGVEYFTDI-JCMHNJIXSA-N
XLogP6.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one?
The IUPAC name of (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one (CID 165411772) is (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one is Cc1ccc(/C=C2\C(=O)N(C)c3ccc(-c4ccc(C(C)(C)C)cc4)cc32)s1.
What is the InChIKey of (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one?
The InChIKey is LCTUCCGVEYFTDI-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H25NOS/c1-16-6-12-20(28-16)15-22-21-14-18(9-13-23(21)26(5)24(22)27)17-7-10-19(11-8-17)25(2,3)4/h6-15H,1-5H3/b22-15-.
What are the key properties of (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one?
(3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one has a molecular weight of 387.55 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-tert-butylphenyl)-1-methyl-3-[(5-methylthiophen-2-yl)methylidene]indol-2-one is sourced from PubChem (CID 165411772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).