2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid

C21H23N3O4S — CID 70700268

IUPAC2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid
SMILESCOc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)cc1C.CS(=O)(=O)O
InChIInChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4)
InChIKeyZVAGBRFUYHSUHA-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.52
Rot. Bonds2

About 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid

2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid (PubChem CID 70700268) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid.

Molecular Properties

Compound Name2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid
PubChem CID70700268
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid
SMILESCOc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)cc1C.CS(=O)(=O)O
InChIInChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4)
InChIKeyZVAGBRFUYHSUHA-UHFFFAOYSA-N
XLogP0.52
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Obatoclax mesylate
CID 16681698
Obatoclax
CID 11404337
2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole
CID 57353643
(2E)-2-[(5E)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
CID 11244031
2-[(5E)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
CID 40637217
2-(2-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole
CID 66751253
(Z)-2-(2-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole methanesulfonate
CID 71816154
(2Z)-2-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-3-methoxy-5-phenyl-pyrrole
CID 11673546
(2Z)-2-[(5E)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
CID 51426140
1H-indole, 2-(2-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-
CID 45356963
2-{(2Z)-2-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-3-methoxy-2H-pyrrol-5-yl}-1H-indole
CID 46930997
(2Z)-2-[(5E)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid
CID 56973712

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid?
The IUPAC name of 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid (CID 70700268) is 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid.
What is the SMILES notation for 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid?
The canonical SMILES for 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid is COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)cc1C.CS(=O)(=O)O.
What is the InChIKey of 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid?
The InChIKey is ZVAGBRFUYHSUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4).
What are the key properties of 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid?
2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid has a molecular weight of 413.50 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid is sourced from PubChem (CID 70700268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).