1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C26H28N4O — CID 118354823

IUPAC1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESC[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C26H28N4O/c1-19-13-21(18-30(19)26(31)10-7-20-5-3-2-4-6-20)17-29-12-11-23-14-22(8-9-25(23)29)24-15-27-28-16-24/h2-6,8-9,11-12,14-16,19,21H,7,10,13,17-18H2,1H3,(H,27,28)/t19-,21-/m0/s1
InChIKeyKLEITUSZUQJIPB-FPOVZHCZSA-N
MW412.54 g/mol
LogP4.90
Rot. Bonds6

About 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 118354823) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID118354823
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESC[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C26H28N4O/c1-19-13-21(18-30(19)26(31)10-7-20-5-3-2-4-6-20)17-29-12-11-23-14-22(8-9-25(23)29)24-15-27-28-16-24/h2-6,8-9,11-12,14-16,19,21H,7,10,13,17-18H2,1H3,(H,27,28)/t19-,21-/m0/s1
InChIKeyKLEITUSZUQJIPB-FPOVZHCZSA-N
XLogP4.90
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 118354823) is 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is C[C@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is KLEITUSZUQJIPB-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H28N4O/c1-19-13-21(18-30(19)26(31)10-7-20-5-3-2-4-6-20)17-29-12-11-23-14-22(8-9-25(23)29)24-15-27-28-16-24/h2-6,8-9,11-12,14-16,19,21H,7,10,13,17-18H2,1H3,(H,27,28)/t19-,21-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 412.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118354823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).