3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid

C21H21N3O5 — CID 18382024

IUPAC3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid
SMILESN#Cc1ccc2[nH]cc(CC3CCN(Cc4ccco4)C3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C19H19N3O.C2H2O4/c20-10-14-3-4-19-18(9-14)16(11-21-19)8-15-5-6-22(12-15)13-17-2-1-7-23-17;3-1(4)2(5)6/h1-4,7,9,11,15,21H,5-6,8,12-13H2;(H,3,4)(H,5,6)
InChIKeyWUDKGWSQEGBCNX-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.85
Rot. Bonds4

About 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid

3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid (PubChem CID 18382024) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid.

Molecular Properties

Compound Name3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid
PubChem CID18382024
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid
SMILESN#Cc1ccc2[nH]cc(CC3CCN(Cc4ccco4)C3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C19H19N3O.C2H2O4/c20-10-14-3-4-19-18(9-14)16(11-21-19)8-15-5-6-22(12-15)13-17-2-1-7-23-17;3-1(4)2(5)6/h1-4,7,9,11,15,21H,5-6,8,12-13H2;(H,3,4)(H,5,6)
InChIKeyWUDKGWSQEGBCNX-UHFFFAOYSA-N
XLogP2.85
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
CID 18382006
3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163196365
3-[[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
CID 166632616
3-[(1-benzhydrylazetidin-3-yl)methyl]-1H-indole-5-carbonitrile
CID 69204264
3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 166625247
3-[[1-[2-(6-methyl-1,3-dioxopyrrolo[3,4-c]carbazol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
CID 18382009
3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole-5-carbonitrile
CID 54191392
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
CID 56810591
3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 168948459
3-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 58656074
3-ethyl-1-(furan-2-ylmethyl)pyrrolidine
CID 130727430

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid?
The IUPAC name of 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid (CID 18382024) is 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid.
What is the SMILES notation for 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid?
The canonical SMILES for 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid is N#Cc1ccc2[nH]cc(CC3CCN(Cc4ccco4)C3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid?
The InChIKey is WUDKGWSQEGBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C2H2O4/c20-10-14-3-4-19-18(9-14)16(11-21-19)8-15-5-6-22(12-15)13-17-2-1-7-23-17;3-1(4)2(5)6/h1-4,7,9,11,15,21H,5-6,8,12-13H2;(H,3,4)(H,5,6).
What are the key properties of 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid?
3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid has a molecular weight of 395.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile;oxalic acid is sourced from PubChem (CID 18382024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).