cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

C25H27N5O — CID 56944001

IUPACcyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc4c(c3)CCN4)cc2)C1
InChIInChI=1S/C25H27N5O/c31-25(20-5-6-20)29-12-10-17(14-29)15-30-16-27-28-24(30)19-3-1-18(2-4-19)21-7-8-23-22(13-21)9-11-26-23/h1-4,7-8,13,16-17,20,26H,5-6,9-12,14-15H2/t17-/m1/s1
InChIKeyHNPNAYCPSYLZNE-QGZVFWFLSA-N
MW413.53 g/mol
LogP3.84
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 56944001) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID56944001
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Namecyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc4c(c3)CCN4)cc2)C1
InChIInChI=1S/C25H27N5O/c31-25(20-5-6-20)29-12-10-17(14-29)15-30-16-27-28-24(30)19-3-1-18(2-4-19)21-7-8-23-22(13-21)9-11-26-23/h1-4,7-8,13,16-17,20,26H,5-6,9-12,14-15H2/t17-/m1/s1
InChIKeyHNPNAYCPSYLZNE-QGZVFWFLSA-N
XLogP3.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944098
cyclopropyl-[3-[[3-[4-(4-hydroxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 137152153
cyclopropyl-[(3S)-3-[[3-[4-(1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943806
cyclopropyl-[(3S)-3-[[3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-6-yl]phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 86691133
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444095
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944298
cyclopropyl-[3-[[2-[4-(1H-indol-5-yl)phenyl]imidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944874
[(3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 86691132
cyclopropyl-[(3R)-3-[[5-[4-(3H-isoindol-5-yl)phenyl]tetrazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 148956344
cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-6-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 53232522
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-[4-(3H-indol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 157066378
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 56944001) is cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc4c(c3)CCN4)cc2)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is HNPNAYCPSYLZNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O/c31-25(20-5-6-20)29-12-10-17(14-29)15-30-16-27-28-24(30)19-3-1-18(2-4-19)21-7-8-23-22(13-21)9-11-26-23/h1-4,7-8,13,16-17,20,26H,5-6,9-12,14-15H2/t17-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 413.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[3-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56944001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).