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

C26H29N3O6 — CID 68553475

IUPAC[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(OC(=O)N(C)C)cc(O)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-12-17(33-5)7-8-20(19)29)11-23-25(31)24-21(30)13-18(14-22(24)35-23)34-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3
InChIKeyKRFZYZNOJILMEO-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.98
Rot. Bonds7

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

[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (PubChem CID 68553475) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
PubChem CID68553475
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(OC(=O)N(C)C)cc(O)c3C1=O)cn2CCCN(C)C
InChIInChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-12-17(33-5)7-8-20(19)29)11-23-25(31)24-21(30)13-18(14-22(24)35-23)34-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3
InChIKeyKRFZYZNOJILMEO-UHFFFAOYSA-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 [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate (CID 68553475) is [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is COc1ccc2c(c1)c(C=C1Oc3cc(OC(=O)N(C)C)cc(O)c3C1=O)cn2CCCN(C)C.
What is the InChIKey of [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
The InChIKey is KRFZYZNOJILMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-27(2)9-6-10-29-15-16(19-12-17(33-5)7-8-20(19)29)11-23-25(31)24-21(30)13-18(14-22(24)35-23)34-26(32)28(3)4/h7-8,11-15,30H,6,9-10H2,1-5H3.
What are the key properties of [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate?
[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-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 [2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 68553475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).