N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide

C22H23F2N3O — CID 95586466

IUPACN-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide
SMILESCCn1c(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)cc2ccccc21
InChIInChI=1S/C22H23F2N3O/c1-2-27-20-6-4-3-5-16(20)11-21(27)22(28)25-13-15-9-10-26(14-15)17-7-8-18(23)19(24)12-17/h3-8,11-12,15H,2,9-10,13-14H2,1H3,(H,25,28)/t15-/m1/s1
InChIKeyXZKUPFJQRJIJIA-OAHLLOKOSA-N
MW383.44 g/mol
LogP4.20
Rot. Bonds5

About N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide

N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide (PubChem CID 95586466) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide
PubChem CID95586466
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC NameN-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide
SMILESCCn1c(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)cc2ccccc21
InChIInChI=1S/C22H23F2N3O/c1-2-27-20-6-4-3-5-16(20)11-21(27)22(28)25-13-15-9-10-26(14-15)17-7-8-18(23)19(24)12-17/h3-8,11-12,15H,2,9-10,13-14H2,1H3,(H,25,28)/t15-/m1/s1
InChIKeyXZKUPFJQRJIJIA-OAHLLOKOSA-N
XLogP4.20
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95254448
1-benzyl-N-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 86877683
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 71884624
4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562602
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
CID 51093935
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 60591263
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide?
The IUPAC name of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide (CID 95586466) is N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide.
What is the SMILES notation for N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide?
The canonical SMILES for N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide is CCn1c(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)cc2ccccc21.
What is the InChIKey of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide?
The InChIKey is XZKUPFJQRJIJIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-2-27-20-6-4-3-5-16(20)11-21(27)22(28)25-13-15-9-10-26(14-15)17-7-8-18(23)19(24)12-17/h3-8,11-12,15H,2,9-10,13-14H2,1H3,(H,25,28)/t15-/m1/s1.
What are the key properties of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide?
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethylindole-2-carboxamide is sourced from PubChem (CID 95586466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).