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

C26H18N2O4S — CID 146839048

IUPAC(3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCOc1ccc2c(c1)c(/C=C1/C(=O)CC(=S)NC1=O)cn2C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H18N2O4S/c1-32-19-8-9-22-20(12-19)18(11-21-23(29)13-24(33)27-25(21)30)14-28(22)26(31)17-7-6-15-4-2-3-5-16(15)10-17/h2-12,14H,13H2,1H3,(H,27,30,33)/b21-11-
InChIKeySFRJUUQIRNQSBW-NHDPSOOVSA-N
MW454.51 g/mol
LogP4.29
Rot. Bonds3

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

(3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione (PubChem CID 146839048) has the molecular formula C26H18N2O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
PubChem CID146839048
Molecular FormulaC26H18N2O4S
Molecular Weight454.51 g/mol
Exact Mass454.10
IUPAC Name(3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
SMILESCOc1ccc2c(c1)c(/C=C1/C(=O)CC(=S)NC1=O)cn2C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H18N2O4S/c1-32-19-8-9-22-20(12-19)18(11-21-23(29)13-24(33)27-25(21)30)14-28(22)26(31)17-7-6-15-4-2-3-5-16(15)10-17/h2-12,14H,13H2,1H3,(H,27,30,33)/b21-11-
InChIKeySFRJUUQIRNQSBW-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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Related Compounds

(3Z)-3-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione
CID 159619467
5-methoxy-1-(3-methylbenzoyl)indole-3-carbaldehyde
CID 71670304
(5E)-5-[(1-acetylindol-3-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1040687
5-[[5-bromo-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71562019
5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71561892
N-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126215431
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
(5Z)-1-(4-bromophenyl)-5-[(7-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59122721
methyl 1-benzoyl-3-formylindole-5-carboxylate
CID 141446667
methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
1-(2,5-dimethoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4014913

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The IUPAC name of (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione (CID 146839048) is (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione.
What is the SMILES notation for (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The canonical SMILES for (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione is COc1ccc2c(c1)c(/C=C1/C(=O)CC(=S)NC1=O)cn2C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
The InChIKey is SFRJUUQIRNQSBW-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H18N2O4S/c1-32-19-8-9-22-20(12-19)18(11-21-23(29)13-24(33)27-25(21)30)14-28(22)26(31)17-7-6-15-4-2-3-5-16(15)10-17/h2-12,14H,13H2,1H3,(H,27,30,33)/b21-11-.
What are the key properties of (3Z)-3-[[5-methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione?
(3Z)-3-[[5-methoxy-1-(naphthalene-2-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-2-carbonyl)indol-3-yl]methylidene]-6-sulfanylidenepiperidine-2,4-dione is sourced from PubChem (CID 146839048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).