5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C27H22ClN3O3 — CID 164715498

IUPAC5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2cc(Cl)ccc2n1Cc1cccc2ccccc12
InChIInChI=1S/C27H22ClN3O3/c1-16-21(14-23-25(32)29(2)27(34)30(3)26(23)33)22-13-19(28)11-12-24(22)31(16)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-14H,15H2,1-3H3
InChIKeyPNFCSMWMHVMDMQ-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.24
Rot. Bonds3

About 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 164715498) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID164715498
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2cc(Cl)ccc2n1Cc1cccc2ccccc12
InChIInChI=1S/C27H22ClN3O3/c1-16-21(14-23-25(32)29(2)27(34)30(3)26(23)33)22-13-19(28)11-12-24(22)31(16)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-14H,15H2,1-3H3
InChIKeyPNFCSMWMHVMDMQ-UHFFFAOYSA-N
XLogP5.24
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3475729
5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 35261136
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126196210
(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione
CID 149237740
(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126249004
5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3897593
2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126355826
(4E)-4-[(1-benzyl-2,5-dimethylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
CID 126045922
(5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533471
2-[[2-methyl-3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126203050
(4E)-4-[[1-[(2,4-dichlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
CID 126042065
2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126195362

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 164715498) is 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2cc(Cl)ccc2n1Cc1cccc2ccccc12.
What is the InChIKey of 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PNFCSMWMHVMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-16-21(14-23-25(32)29(2)27(34)30(3)26(23)33)22-13-19(28)11-12-24(22)31(16)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-14H,15H2,1-3H3.
What are the key properties of 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 471.94 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164715498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).