methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate

C29H32N6O5 — CID 170961397

IUPACmethyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ncnn3cc(CN4C(=O)C(C)C(C)(C)C4=O)cc23)c2c(ccn2CC2CNCCO2)c1
InChIInChI=1S/C29H32N6O5/c1-17-26(36)34(28(38)29(17,2)3)13-18-9-23-24(31-16-32-35(23)14-18)22-11-20(27(37)39-4)10-19-5-7-33(25(19)22)15-21-12-30-6-8-40-21/h5,7,9-11,14,16-17,21,30H,6,8,12-13,15H2,1-4H3
InChIKeyPETIDEIBDFQESK-UHFFFAOYSA-N
MW544.61 g/mol
LogP2.66
Rot. Bonds6

About methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate

methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate (PubChem CID 170961397) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate
PubChem CID170961397
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Namemethyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ncnn3cc(CN4C(=O)C(C)C(C)(C)C4=O)cc23)c2c(ccn2CC2CNCCO2)c1
InChIInChI=1S/C29H32N6O5/c1-17-26(36)34(28(38)29(17,2)3)13-18-9-23-24(31-16-32-35(23)14-18)22-11-20(27(37)39-4)10-19-5-7-33(25(19)22)15-21-12-30-6-8-40-21/h5,7,9-11,14,16-17,21,30H,6,8,12-13,15H2,1-4H3
InChIKeyPETIDEIBDFQESK-UHFFFAOYSA-N
XLogP2.66
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate?
The IUPAC name of methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate (CID 170961397) is methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate?
The canonical SMILES for methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate is COC(=O)c1cc(-c2ncnn3cc(CN4C(=O)C(C)C(C)(C)C4=O)cc23)c2c(ccn2CC2CNCCO2)c1.
What is the InChIKey of methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate?
The InChIKey is PETIDEIBDFQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-17-26(36)34(28(38)29(17,2)3)13-18-9-23-24(31-16-32-35(23)14-18)22-11-20(27(37)39-4)10-19-5-7-33(25(19)22)15-21-12-30-6-8-40-21/h5,7,9-11,14,16-17,21,30H,6,8,12-13,15H2,1-4H3.
What are the key properties of methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate?
methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate is sourced from PubChem (CID 170961397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).