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

C37H33NO — CID 68580623

IUPAC1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
SMILESCc1cc(C=C2C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C37H33NO/c1-24(2)29-20-19-25(3)35-30(21-26(4)32(35)22-29)23-33-31-17-11-12-18-34(31)38(37(33)39)36(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-24,36H,1-4H3
InChIKeySYKLWCXKSTVZRD-UHFFFAOYSA-N
MW507.68 g/mol
LogP9.21
Rot. Bonds5

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

1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one (PubChem CID 68580623) has the molecular formula C37H33NO and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one.

Molecular Properties

Compound Name1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
PubChem CID68580623
Molecular FormulaC37H33NO
Molecular Weight507.68 g/mol
Exact Mass507.26
IUPAC Name1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
SMILESCc1cc(C=C2C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C37H33NO/c1-24(2)29-20-19-25(3)35-30(21-26(4)32(35)22-29)23-33-31-17-11-12-18-34(31)38(37(33)39)36(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-24,36H,1-4H3
InChIKeySYKLWCXKSTVZRD-UHFFFAOYSA-N
XLogP9.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-benzyl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one
CID 68580206
(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one
CID 68583412
5-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 100938999
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
(3Z)-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1-methylindol-2-one
CID 9188107
(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 23257836
5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 74036488
1,3-dimethyl-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 34308985
1-(2-ethenylphenyl)-2-methyl-4-propan-2-ylbenzene
CID 145064403
1-[(3,4-dimethylphenyl)-phenylmethyl]pyrrolidine-2,5-dione
CID 25178848
N-cyclohexyl-1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methanimine
CID 101070333
1-[3-[3-(3-acetyl-4-methyl-7-propan-2-ylazulene-1-carbonyl)azulene-1-carbonyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethanone
CID 102042073

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
The IUPAC name of 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one (CID 68580623) is 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one.
What is the SMILES notation for 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
The canonical SMILES for 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one is Cc1cc(C=C2C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
The InChIKey is SYKLWCXKSTVZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33NO/c1-24(2)29-20-19-25(3)35-30(21-26(4)32(35)22-29)23-33-31-17-11-12-18-34(31)38(37(33)39)36(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-24,36H,1-4H3.
What are the key properties of 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one?
1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one has a molecular weight of 507.68 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]indol-2-one is sourced from PubChem (CID 68580623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).