N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide

C25H27N3O4 — CID 67028057

IUPACN-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
SMILESCOc1ccc2c(c1)c(C=C1Oc3ccc(NC(C)=O)cc3C1=O)cn2CCCN(C)C
InChIInChI=1S/C25H27N3O4/c1-16(29)26-18-6-9-23-21(13-18)25(30)24(32-23)12-17-15-28(11-5-10-27(2)3)22-8-7-19(31-4)14-20(17)22/h6-9,12-15H,5,10-11H2,1-4H3,(H,26,29)
InChIKeyNGZFREKTOQFAEY-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.18
Rot. Bonds7

About N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide

N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide (PubChem CID 67028057) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
PubChem CID67028057
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
SMILESCOc1ccc2c(c1)c(C=C1Oc3ccc(NC(C)=O)cc3C1=O)cn2CCCN(C)C
InChIInChI=1S/C25H27N3O4/c1-16(29)26-18-6-9-23-21(13-18)25(30)24(32-23)12-17-15-28(11-5-10-27(2)3)22-8-7-19(31-4)14-20(17)22/h6-9,12-15H,5,10-11H2,1-4H3,(H,26,29)
InChIKeyNGZFREKTOQFAEY-UHFFFAOYSA-N
XLogP4.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 69003772
1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 69002090
[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028389
[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
CID 46185489
[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 68553475
2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid
CID 68559624
3-(dimethylamino)-N-[4-[[(2Z)-2-[(1-ethyl-5-methoxy-2-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]phenyl]propanamide
CID 58004610
2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3H-1-benzofuran-6-amine
CID 67028176
5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 67028114
1-butyl-3-[2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 67028146
1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028197
methyl N-[[(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]carbamoyl]carbamate
CID 140544856

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
The IUPAC name of N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide (CID 67028057) is N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide.
What is the SMILES notation for N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
The canonical SMILES for N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide is COc1ccc2c(c1)c(C=C1Oc3ccc(NC(C)=O)cc3C1=O)cn2CCCN(C)C.
What is the InChIKey of N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
The InChIKey is NGZFREKTOQFAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(29)26-18-6-9-23-21(13-18)25(30)24(32-23)12-17-15-28(11-5-10-27(2)3)22-8-7-19(31-4)14-20(17)22/h6-9,12-15H,5,10-11H2,1-4H3,(H,26,29).
What are the key properties of N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide has a molecular weight of 433.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 67028057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).