[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone

C23H23N3O2S — CID 131672315

IUPAC[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(CN2CCC3(C2)CN(C(=O)c2ccsc2)c2cccnc23)c1
InChIInChI=1S/C23H23N3O2S/c1-28-19-5-2-4-17(12-19)13-25-10-8-23(15-25)16-26(20-6-3-9-24-21(20)23)22(27)18-7-11-29-14-18/h2-7,9,11-12,14H,8,10,13,15-16H2,1H3
InChIKeyTWLPSFHIBTUMQQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.96
Rot. Bonds4

About [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone

[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone (PubChem CID 131672315) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone
PubChem CID131672315
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(CN2CCC3(C2)CN(C(=O)c2ccsc2)c2cccnc23)c1
InChIInChI=1S/C23H23N3O2S/c1-28-19-5-2-4-17(12-19)13-25-10-8-23(15-25)16-26(20-6-3-9-24-21(20)23)22(27)18-7-11-29-14-18/h2-7,9,11-12,14H,8,10,13,15-16H2,1H3
InChIKeyTWLPSFHIBTUMQQ-UHFFFAOYSA-N
XLogP3.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155853196
[1'-[(4-fluorophenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826070
[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 155878851
(5R)-7-[(3-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42511203
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 171696011
2-(furan-2-yl)-1-[1-(thiophene-3-carbonyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155860263
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-pyridin-2-ylmethanone
CID 97482697
(5R)-2-[(3-methoxyphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451667
1-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-thiophen-3-ylethanone
CID 25309622
8-[(3-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 97449576
N-[(1R,2R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42210393
N-[(1S,2S)-2-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 133126917

Frequently Asked Questions

What is the IUPAC name of [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone (CID 131672315) is [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone is COc1cccc(CN2CCC3(C2)CN(C(=O)c2ccsc2)c2cccnc23)c1.
What is the InChIKey of [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone?
The InChIKey is TWLPSFHIBTUMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-28-19-5-2-4-17(12-19)13-25-10-8-23(15-25)16-26(20-6-3-9-24-21(20)23)22(27)18-7-11-29-14-18/h2-7,9,11-12,14H,8,10,13,15-16H2,1H3.
What are the key properties of [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone?
[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone has a molecular weight of 405.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 131672315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).