1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

C23H22F2N4O2S — CID 118678041

IUPAC1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F
InChIInChI=1S/C23H22F2N4O2S/c1-15-9-16(14-29(15)32(30,31)22-4-2-3-20(24)23(22)25)13-28-8-7-18-10-17(5-6-21(18)28)19-11-26-27-12-19/h2-8,10-12,15-16H,9,13-14H2,1H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyFCCXSYQZRMOJBT-CVEARBPZSA-N
MW456.52 g/mol
LogP4.41
Rot. Bonds5

About 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118678041) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118678041
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F
InChIInChI=1S/C23H22F2N4O2S/c1-15-9-16(14-29(15)32(30,31)22-4-2-3-20(24)23(22)25)13-28-8-7-18-10-17(5-6-21(18)28)19-11-26-27-12-19/h2-8,10-12,15-16H,9,13-14H2,1H3,(H,26,27)/t15-,16+/m1/s1
InChIKeyFCCXSYQZRMOJBT-CVEARBPZSA-N
XLogP4.41
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (CID 118678041) is 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is C[C@@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F.
What is the InChIKey of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is FCCXSYQZRMOJBT-CVEARBPZSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-15-9-16(14-29(15)32(30,31)22-4-2-3-20(24)23(22)25)13-28-8-7-18-10-17(5-6-21(18)28)19-11-26-27-12-19/h2-8,10-12,15-16H,9,13-14H2,1H3,(H,26,27)/t15-,16+/m1/s1.
What are the key properties of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 456.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118678041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).