(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one

C32H31NO2 — CID 68583412

IUPAC(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one
SMILESCOc1ccc(CN2C(=O)/C(=C\c3cc(C)c4cc(C(C)C)ccc(C)c3-4)c3ccccc32)cc1
InChIInChI=1S/C32H31NO2/c1-20(2)24-13-10-21(3)31-25(16-22(4)28(31)17-24)18-29-27-8-6-7-9-30(27)33(32(29)34)19-23-11-14-26(35-5)15-12-23/h6-18,20H,19H2,1-5H3/b29-18-
InChIKeyMAUBTFJLGUXRIP-MIXAMLLLSA-N
MW461.61 g/mol
LogP7.63
Rot. Bonds5

About (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one

(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one (PubChem CID 68583412) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one
PubChem CID68583412
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Name(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one
SMILESCOc1ccc(CN2C(=O)/C(=C\c3cc(C)c4cc(C(C)C)ccc(C)c3-4)c3ccccc32)cc1
InChIInChI=1S/C32H31NO2/c1-20(2)24-13-10-21(3)31-25(16-22(4)28(31)17-24)18-29-27-8-6-7-9-30(27)33(32(29)34)19-23-11-14-26(35-5)15-12-23/h6-18,20H,19H2,1-5H3/b29-18-
InChIKeyMAUBTFJLGUXRIP-MIXAMLLLSA-N
XLogP7.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.63
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)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one?
The IUPAC name of (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one (CID 68583412) is (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one?
The canonical SMILES for (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one is COc1ccc(CN2C(=O)/C(=C\c3cc(C)c4cc(C(C)C)ccc(C)c3-4)c3ccccc32)cc1.
What is the InChIKey of (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one?
The InChIKey is MAUBTFJLGUXRIP-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H31NO2/c1-20(2)24-13-10-21(3)31-25(16-22(4)28(31)17-24)18-29-27-8-6-7-9-30(27)33(32(29)34)19-23-11-14-26(35-5)15-12-23/h6-18,20H,19H2,1-5H3/b29-18-.
What are the key properties of (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one?
(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one has a molecular weight of 461.61 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one is sourced from PubChem (CID 68583412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).