[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate

C26H29N3O6 — CID 46185489

IUPAC[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(OC(=O)N(C)C)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-14-18(33-5)7-8-20(19)29)11-23-25(31)24-21(34-23)12-17(30)13-22(24)35-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3/b23-11-
InChIKeyMICSOFBCHYIRTA-KSEXSDGBSA-N
MW479.53 g/mol
LogP3.98
Rot. Bonds7

About [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate

[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate (PubChem CID 46185489) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
PubChem CID46185489
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(OC(=O)N(C)C)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-14-18(33-5)7-8-20(19)29)11-23-25(31)24-21(34-23)12-17(30)13-22(24)35-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3/b23-11-
InChIKeyMICSOFBCHYIRTA-KSEXSDGBSA-N
XLogP3.98
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate (CID 46185489) is [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate is COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(OC(=O)N(C)C)c3C1=O)cn2CCCN(C)C.
What is the InChIKey of [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?
The InChIKey is MICSOFBCHYIRTA-KSEXSDGBSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-14-18(33-5)7-8-20(19)29)11-23-25(31)24-21(34-23)12-17(30)13-22(24)35-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3/b23-11-.
What are the key properties of [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate?
[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate has a molecular weight of 479.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 46185489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).