3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one

C26H27N5O2 — CID 77444213

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc2cc(-c3ccc(-n4c(CC5CCN(C(=O)C6CC6)C5)n[nH]c4=O)cc3)ccc2[nH]1
InChIInChI=1S/C26H27N5O2/c1-16-12-21-14-20(6-9-23(21)27-16)18-4-7-22(8-5-18)31-24(28-29-26(31)33)13-17-10-11-30(15-17)25(32)19-2-3-19/h4-9,12,14,17,19,27H,2-3,10-11,13,15H2,1H3,(H,29,33)
InChIKeyMIGXLJFJPYYDOX-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.82
Rot. Bonds5

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 77444213) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID77444213
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc2cc(-c3ccc(-n4c(CC5CCN(C(=O)C6CC6)C5)n[nH]c4=O)cc3)ccc2[nH]1
InChIInChI=1S/C26H27N5O2/c1-16-12-21-14-20(6-9-23(21)27-16)18-4-7-22(8-5-18)31-24(28-29-26(31)33)13-17-10-11-30(15-17)25(32)19-2-3-19/h4-9,12,14,17,19,27H,2-3,10-11,13,15H2,1H3,(H,29,33)
InChIKeyMIGXLJFJPYYDOX-UHFFFAOYSA-N
XLogP3.82
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 77444213) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one is Cc1cc2cc(-c3ccc(-n4c(CC5CCN(C(=O)C6CC6)C5)n[nH]c4=O)cc3)ccc2[nH]1.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MIGXLJFJPYYDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-16-12-21-14-20(6-9-23(21)27-16)18-4-7-22(8-5-18)31-24(28-29-26(31)33)13-17-10-11-30(15-17)25(32)19-2-3-19/h4-9,12,14,17,19,27H,2-3,10-11,13,15H2,1H3,(H,29,33).
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 441.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 77444213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).