methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate

C25H19N3O4 — CID 22556734

IUPACmethyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C3=C(c4cn5c6c(cccc46)CCC5)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H19N3O4/c1-32-25(31)14-7-8-19-16(10-14)17(11-26-19)20-21(24(30)27-23(20)29)18-12-28-9-3-5-13-4-2-6-15(18)22(13)28/h2,4,6-8,10-12,26H,3,5,9H2,1H3,(H,27,29,30)
InChIKeyCKDVMBRHSMQUKO-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.42
Rot. Bonds3

About methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate

methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate (PubChem CID 22556734) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate
PubChem CID22556734
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Namemethyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C3=C(c4cn5c6c(cccc46)CCC5)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H19N3O4/c1-32-25(31)14-7-8-19-16(10-14)17(11-26-19)20-21(24(30)27-23(20)29)18-12-28-9-3-5-13-4-2-6-15(18)22(13)28/h2,4,6-8,10-12,26H,3,5,9H2,1H3,(H,27,29,30)
InChIKeyCKDVMBRHSMQUKO-UHFFFAOYSA-N
XLogP3.42
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate (CID 22556734) is methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C3=C(c4cn5c6c(cccc46)CCC5)C(=O)NC3=O)c2c1.
What is the InChIKey of methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate?
The InChIKey is CKDVMBRHSMQUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4/c1-32-25(31)14-7-8-19-16(10-14)17(11-26-19)20-21(24(30)27-23(20)29)18-12-28-9-3-5-13-4-2-6-15(18)22(13)28/h2,4,6-8,10-12,26H,3,5,9H2,1H3,(H,27,29,30).
What are the key properties of methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate?
methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 22556734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).