(3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one

C31H29NO — CID 68580206

IUPAC(3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
SMILESCc1cc(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C31H29NO/c1-20(2)24-15-14-21(3)30-25(16-22(4)27(30)17-24)18-28-26-12-8-9-13-29(26)32(31(28)33)19-23-10-6-5-7-11-23/h5-18,20H,19H2,1-4H3/b28-18-
InChIKeyWUDYBOJUUFNEJE-VEILYXNESA-N
MW431.58 g/mol
LogP7.62
Rot. Bonds4

About (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one

(3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one (PubChem CID 68580206) has the molecular formula C31H29NO and a molecular weight of 431.58 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
PubChem CID68580206
Molecular FormulaC31H29NO
Molecular Weight431.58 g/mol
Exact Mass431.22
IUPAC Name(3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
SMILESCc1cc(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C31H29NO/c1-20(2)24-15-14-21(3)30-25(16-22(4)27(30)17-24)18-28-26-12-8-9-13-29(26)32(31(28)33)19-23-10-6-5-7-11-23/h5-18,20H,19H2,1-4H3/b28-18-
InChIKeyWUDYBOJUUFNEJE-VEILYXNESA-N
XLogP7.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one with MolForge

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Related Compounds

(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one
CID 68583412
1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
CID 68580623
5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 100938999
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 5143715
(3Z)-1-benzyl-3-[(E)-3-phenylprop-2-enylidene]indol-2-one
CID 122182254
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-ethylquinazolin-4-one
CID 2870093
(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126121163
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
(3Z)-3-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 132556497

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
The IUPAC name of (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one (CID 68580206) is (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one is Cc1cc(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
The InChIKey is WUDYBOJUUFNEJE-VEILYXNESA-N. The full InChI is InChI=1S/C31H29NO/c1-20(2)24-15-14-21(3)30-25(16-22(4)27(30)17-24)18-28-26-12-8-9-13-29(26)32(31(28)33)19-23-10-6-5-7-11-23/h5-18,20H,19H2,1-4H3/b28-18-.
What are the key properties of (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
(3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one has a molecular weight of 431.58 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one is sourced from PubChem (CID 68580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).