methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate

C21H17N3O6 — CID 140544856

IUPACmethyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate
SMILESCOC(=O)NC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c[nH]c3ccc(OC)cc13)O2
InChIInChI=1S/C21H17N3O6/c1-28-13-4-5-16-14(9-13)11(10-22-16)7-18-19(25)15-8-12(3-6-17(15)30-18)23-20(26)24-21(27)29-2/h3-10,22H,1-2H3,(H2,23,24,26,27)/b18-7-
InChIKeyYVDIHPIMPVPGPX-WSVATBPTSA-N
MW407.38 g/mol
LogP3.68
Rot. Bonds3

About methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate

methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate (PubChem CID 140544856) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate
PubChem CID140544856
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Namemethyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate
SMILESCOC(=O)NC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c[nH]c3ccc(OC)cc13)O2
InChIInChI=1S/C21H17N3O6/c1-28-13-4-5-16-14(9-13)11(10-22-16)7-18-19(25)15-8-12(3-6-17(15)30-18)23-20(26)24-21(27)29-2/h3-10,22H,1-2H3,(H2,23,24,26,27)/b18-7-
InChIKeyYVDIHPIMPVPGPX-WSVATBPTSA-N
XLogP3.68
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028146
6-methoxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69003793
(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile
CID 69000083
2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-6-carboxamide
CID 67028477
1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 58004670
1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 69002798
1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67027971
1-[2-[[5-methoxy-7-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67027969
1-[(2Z)-2-[[2-(2,5-dimethyl-3,4-dihydropyrazol-4-yl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67574724
4-[[2-[(2-cyclohexyl-5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 67028484
N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 67028057
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3601084

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate?
The IUPAC name of methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate (CID 140544856) is methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate.
What is the SMILES notation for methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate?
The canonical SMILES for methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate is COC(=O)NC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c[nH]c3ccc(OC)cc13)O2.
What is the InChIKey of methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate?
The InChIKey is YVDIHPIMPVPGPX-WSVATBPTSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-28-13-4-5-16-14(9-13)11(10-22-16)7-18-19(25)15-8-12(3-6-17(15)30-18)23-20(26)24-21(27)29-2/h3-10,22H,1-2H3,(H2,23,24,26,27)/b18-7-.
What are the key properties of methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate?
methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate has a molecular weight of 407.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate is sourced from PubChem (CID 140544856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).