1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone

C26H28N4O2 — CID 118354826

IUPAC1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CC(C)N(C(=O)COc2ccccc2)C1
InChIInChI=1S/C26H28N4O2/c1-18-10-20(16-30(18)26(31)17-32-24-6-4-3-5-7-24)15-29-19(2)11-22-12-21(8-9-25(22)29)23-13-27-28-14-23/h3-9,11-14,18,20H,10,15-17H2,1-2H3,(H,27,28)
InChIKeySUUQTFPBMOCSPB-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.66
Rot. Bonds6

About 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone

1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone (PubChem CID 118354826) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone
PubChem CID118354826
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CC(C)N(C(=O)COc2ccccc2)C1
InChIInChI=1S/C26H28N4O2/c1-18-10-20(16-30(18)26(31)17-32-24-6-4-3-5-7-24)15-29-19(2)11-22-12-21(8-9-25(22)29)23-13-27-28-14-23/h3-9,11-14,18,20H,10,15-17H2,1-2H3,(H,27,28)
InChIKeySUUQTFPBMOCSPB-UHFFFAOYSA-N
XLogP4.66
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone (CID 118354826) is 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone is Cc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CC(C)N(C(=O)COc2ccccc2)C1.
What is the InChIKey of 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone?
The InChIKey is SUUQTFPBMOCSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-10-20(16-30(18)26(31)17-32-24-6-4-3-5-7-24)15-29-19(2)11-22-12-21(8-9-25(22)29)23-13-27-28-14-23/h3-9,11-14,18,20H,10,15-17H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone?
1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone has a molecular weight of 428.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 118354826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).