4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde

C21H30F3N3O2 — CID 177026595

IUPAC4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde
SMILESCNCCCCN1CCCC1Cc1c[nH]c2ccc(OC)cc12.O=CC(F)(F)F
InChIInChI=1S/C19H29N3O.C2HF3O/c1-20-9-3-4-10-22-11-5-6-16(22)12-15-14-21-19-8-7-17(23-2)13-18(15)19;3-2(4,5)1-6/h7-8,13-14,16,20-21H,3-6,9-12H2,1-2H3;1H
InChIKeyYIORTWBHNDTNRL-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.93
Rot. Bonds8

About 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde

4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 177026595) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde
PubChem CID177026595
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde
SMILESCNCCCCN1CCCC1Cc1c[nH]c2ccc(OC)cc12.O=CC(F)(F)F
InChIInChI=1S/C19H29N3O.C2HF3O/c1-20-9-3-4-10-22-11-5-6-16(22)12-15-14-21-19-8-7-17(23-2)13-18(15)19;3-2(4,5)1-6/h7-8,13-14,16,20-21H,3-6,9-12H2,1-2H3;1H
InChIKeyYIORTWBHNDTNRL-UHFFFAOYSA-N
XLogP3.93
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine
CID 177026451
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
3-[[(2R)-1-[3-(4-fluorophenyl)propyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854864
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
2-[4-[(2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butyl]-3H-isoindol-1-one
CID 176854861
CID 177026586
CID 177026586
3-[[1-[3-(difluoromethoxy)propyl]pyrrolidin-2-yl]methyl]-5-propan-2-yloxy-1H-indole
CID 177026521
3-[[(2R)-1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854698
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
3-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854871
5-methoxy-3-[[(2R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]-1H-indole
CID 176854720
5-methoxy-3-[[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 177026458

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde (CID 177026595) is 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde is CNCCCCN1CCCC1Cc1c[nH]c2ccc(OC)cc12.O=CC(F)(F)F.
What is the InChIKey of 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is YIORTWBHNDTNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.C2HF3O/c1-20-9-3-4-10-22-11-5-6-16(22)12-15-14-21-19-8-7-17(23-2)13-18(15)19;3-2(4,5)1-6/h7-8,13-14,16,20-21H,3-6,9-12H2,1-2H3;1H.
What are the key properties of 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde?
4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 413.48 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 177026595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).