1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile

C27H23N5O3 — CID 10298560

IUPAC1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile
SMILESCn1cc(C2=C(c3cn(C)c4cc(N5CCOCC5)ccc34)C(=O)NC2=O)c2ccc(C#N)cc21
InChIInChI=1S/C27H23N5O3/c1-30-14-20(18-5-3-16(13-28)11-22(18)30)24-25(27(34)29-26(24)33)21-15-31(2)23-12-17(4-6-19(21)23)32-7-9-35-10-8-32/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,29,33,34)
InChIKeyXELBELYUUJINBG-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.95
Rot. Bonds3

About 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile

1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile (PubChem CID 10298560) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile
PubChem CID10298560
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile
SMILESCn1cc(C2=C(c3cn(C)c4cc(N5CCOCC5)ccc34)C(=O)NC2=O)c2ccc(C#N)cc21
InChIInChI=1S/C27H23N5O3/c1-30-14-20(18-5-3-16(13-28)11-22(18)30)24-25(27(34)29-26(24)33)21-15-31(2)23-12-17(4-6-19(21)23)32-7-9-35-10-8-32/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,29,33,34)
InChIKeyXELBELYUUJINBG-UHFFFAOYSA-N
XLogP2.95
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile?
The IUPAC name of 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile (CID 10298560) is 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile.
What is the SMILES notation for 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile?
The canonical SMILES for 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile is Cn1cc(C2=C(c3cn(C)c4cc(N5CCOCC5)ccc34)C(=O)NC2=O)c2ccc(C#N)cc21.
What is the InChIKey of 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile?
The InChIKey is XELBELYUUJINBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-30-14-20(18-5-3-16(13-28)11-22(18)30)24-25(27(34)29-26(24)33)21-15-31(2)23-12-17(4-6-19(21)23)32-7-9-35-10-8-32/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,29,33,34).
What are the key properties of 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile?
1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile has a molecular weight of 465.51 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(1-methyl-6-morpholin-4-ylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carbonitrile is sourced from PubChem (CID 10298560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).