5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile

C26H24N6O2 — CID 77170381

IUPAC5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2ccc(-c3ccc(-c4n[nH]c(=O)n4CC4CCN(C(=O)C5CC5)C4)cc3)cc12
InChIInChI=1S/C26H24N6O2/c27-12-21-13-28-23-8-7-20(11-22(21)23)17-1-3-18(4-2-17)24-29-30-26(34)32(24)15-16-9-10-31(14-16)25(33)19-5-6-19/h1-4,7-8,11,13,16,19,28H,5-6,9-10,14-15H2,(H,30,34)
InChIKeyINEBKJOMAGEQHE-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.52
Rot. Bonds5

About 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile

5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile (PubChem CID 77170381) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile
PubChem CID77170381
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2ccc(-c3ccc(-c4n[nH]c(=O)n4CC4CCN(C(=O)C5CC5)C4)cc3)cc12
InChIInChI=1S/C26H24N6O2/c27-12-21-13-28-23-8-7-20(11-22(21)23)17-1-3-18(4-2-17)24-29-30-26(34)32(24)15-16-9-10-31(14-16)25(33)19-5-6-19/h1-4,7-8,11,13,16,19,28H,5-6,9-10,14-15H2,(H,30,34)
InChIKeyINEBKJOMAGEQHE-UHFFFAOYSA-N
XLogP3.52
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile?
The IUPAC name of 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile (CID 77170381) is 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2ccc(-c3ccc(-c4n[nH]c(=O)n4CC4CCN(C(=O)C5CC5)C4)cc3)cc12.
What is the InChIKey of 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile?
The InChIKey is INEBKJOMAGEQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c27-12-21-13-28-23-8-7-20(11-22(21)23)17-1-3-18(4-2-17)24-29-30-26(34)32(24)15-16-9-10-31(14-16)25(33)19-5-6-19/h1-4,7-8,11,13,16,19,28H,5-6,9-10,14-15H2,(H,30,34).
What are the key properties of 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile?
5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile has a molecular weight of 452.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 77170381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).