3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

C25H25N3O2 — CID 174722620

IUPAC3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCNC1=CCC(NC)(C2(c3c(C)[nH]c4ccccc34)OC(=O)c3ccccc32)C=C1
InChIInChI=1S/C25H25N3O2/c1-16-22(19-9-5-7-11-21(19)28-16)25(20-10-6-4-8-18(20)23(29)30-25)24(27-3)14-12-17(26-2)13-15-24/h4-14,26-28H,15H2,1-3H3
InChIKeyONHHXEVQMISDJZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.91
Rot. Bonds4

About 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (PubChem CID 174722620) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
PubChem CID174722620
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCNC1=CCC(NC)(C2(c3c(C)[nH]c4ccccc34)OC(=O)c3ccccc32)C=C1
InChIInChI=1S/C25H25N3O2/c1-16-22(19-9-5-7-11-21(19)28-16)25(20-10-6-4-8-18(20)23(29)30-25)24(27-3)14-12-17(26-2)13-15-24/h4-14,26-28H,15H2,1-3H3
InChIKeyONHHXEVQMISDJZ-UHFFFAOYSA-N
XLogP3.91
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 22755094
3-[2,4-bis(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 20523540
benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 159967155
3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1H-indol-2-one
CID 4555359
5,5,6,6-tetramethyl-11H-benzo[a]carbazole
CID 3770048
3-(2-methyl-1H-indol-3-yl)oxetane-3-thiol
CID 116872874
3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one
CID 175144167
3-(1H-indol-3-yl)-3-(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 13284375
3-(2,3-diaminophenyl)-3-(1H-indol-2-yl)-2-benzofuran-1-one
CID 20565147
(E)-but-2-ene;N,4-dimethylcyclohexa-1,5-dien-1-amine;2,3-dimethyl-1H-indole;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene
CID 160517858
methyl 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]acetate
CID 116873455
29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one
CID 138964463

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (CID 174722620) is 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is CNC1=CCC(NC)(C2(c3c(C)[nH]c4ccccc34)OC(=O)c3ccccc32)C=C1.
What is the InChIKey of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The InChIKey is ONHHXEVQMISDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-22(19-9-5-7-11-21(19)28-16)25(20-10-6-4-8-18(20)23(29)30-25)24(27-3)14-12-17(26-2)13-15-24/h4-14,26-28H,15H2,1-3H3.
What are the key properties of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one has a molecular weight of 399.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 174722620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).