3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one

C22H25N3O2 — CID 112533887

IUPAC3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(c3c[nH]c4cccnc34)CC2)c1
InChIInChI=1S/C22H25N3O2/c1-27-18-5-2-4-16(14-18)7-8-21(26)25-12-9-17(10-13-25)19-15-24-20-6-3-11-23-22(19)20/h2-6,11,14-15,17,24H,7-10,12-13H2,1H3
InChIKeyIFCMENJSIAPDIU-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.91
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one

3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 112533887) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID112533887
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(c3c[nH]c4cccnc34)CC2)c1
InChIInChI=1S/C22H25N3O2/c1-27-18-5-2-4-16(14-18)7-8-21(26)25-12-9-17(10-13-25)19-15-24-20-6-3-11-23-22(19)20/h2-6,11,14-15,17,24H,7-10,12-13H2,1H3
InChIKeyIFCMENJSIAPDIU-UHFFFAOYSA-N
XLogP3.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 33121432
2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 112533822
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
(5-chloro-2-methoxyphenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 84579932
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110721211
4-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 134042470
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47836658
3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 112535077
(3-bromophenyl)-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 110476889
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 112533887) is 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CCC(c3c[nH]c4cccnc34)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is IFCMENJSIAPDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-18-5-2-4-16(14-18)7-8-21(26)25-12-9-17(10-13-25)19-15-24-20-6-3-11-23-22(19)20/h2-6,11,14-15,17,24H,7-10,12-13H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one?
3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 112533887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).