(3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione

C26H18N2O4S — CID 159619467

IUPAC(3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCOc1ccc2c(c1)c(/C=C1/C(=O)CC(=S)NC1=O)cn2C(=O)c1cccc2ccccc12
InChIInChI=1S/C26H18N2O4S/c1-32-17-9-10-22-20(12-17)16(11-21-23(29)13-24(33)27-25(21)30)14-28(22)26(31)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,14H,13H2,1H3,(H,27,30,33)/b21-11-
InChIKeyMNSASYYEYVUHAU-NHDPSOOVSA-N
MW454.51 g/mol
LogP4.29
Rot. Bonds3

About (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione

(3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione (PubChem CID 159619467) has the molecular formula C26H18N2O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
PubChem CID159619467
Molecular FormulaC26H18N2O4S
Molecular Weight454.51 g/mol
Exact Mass454.10
IUPAC Name(3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCOc1ccc2c(c1)c(/C=C1/C(=O)CC(=S)NC1=O)cn2C(=O)c1cccc2ccccc12
InChIInChI=1S/C26H18N2O4S/c1-32-17-9-10-22-20(12-17)16(11-21-23(29)13-24(33)27-25(21)30)14-28(22)26(31)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,14H,13H2,1H3,(H,27,30,33)/b21-11-
InChIKeyMNSASYYEYVUHAU-NHDPSOOVSA-N
XLogP4.29
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The IUPAC name of (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione (CID 159619467) is (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione.
What is the SMILES notation for (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The canonical SMILES for (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione is COc1ccc2c(c1)c(/C=C1/C(=O)CC(=S)NC1=O)cn2C(=O)c1cccc2ccccc12.
What is the InChIKey of (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The InChIKey is MNSASYYEYVUHAU-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H18N2O4S/c1-32-17-9-10-22-20(12-17)16(11-21-23(29)13-24(33)27-25(21)30)14-28(22)26(31)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,14H,13H2,1H3,(H,27,30,33)/b21-11-.
What are the key properties of (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
(3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione has a molecular weight of 454.51 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione is sourced from PubChem (CID 159619467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).