1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one

C22H27N3O3 — CID 159832595

IUPAC1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one
SMILESCOCCCCC(=O)CC(N)c1cccc(Oc2ccnc3[nH]cc(C)c23)c1
InChIInChI=1S/C22H27N3O3/c1-15-14-25-22-21(15)20(9-10-24-22)28-18-8-5-6-16(12-18)19(23)13-17(26)7-3-4-11-27-2/h5-6,8-10,12,14,19H,3-4,7,11,13,23H2,1-2H3,(H,24,25)
InChIKeyNNQNWPSDLOMBIU-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.44
Rot. Bonds10

About 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one

1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one (PubChem CID 159832595) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one.

Molecular Properties

Compound Name1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one
PubChem CID159832595
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one
SMILESCOCCCCC(=O)CC(N)c1cccc(Oc2ccnc3[nH]cc(C)c23)c1
InChIInChI=1S/C22H27N3O3/c1-15-14-25-22-21(15)20(9-10-24-22)28-18-8-5-6-16(12-18)19(23)13-17(26)7-3-4-11-27-2/h5-6,8-10,12,14,19H,3-4,7,11,13,23H2,1-2H3,(H,24,25)
InChIKeyNNQNWPSDLOMBIU-UHFFFAOYSA-N
XLogP4.44
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(2-pyridin-4-ylethyl)propanamide
CID 142606694
2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 142606701
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid
CID 53417363
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
3-amino-3-(3-ethoxyphenyl)-N-ethylpropanamide
CID 112508347
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091

Frequently Asked Questions

What is the IUPAC name of 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one?
The IUPAC name of 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one (CID 159832595) is 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one.
What is the SMILES notation for 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one?
The canonical SMILES for 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one is COCCCCC(=O)CC(N)c1cccc(Oc2ccnc3[nH]cc(C)c23)c1.
What is the InChIKey of 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one?
The InChIKey is NNQNWPSDLOMBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-14-25-22-21(15)20(9-10-24-22)28-18-8-5-6-16(12-18)19(23)13-17(26)7-3-4-11-27-2/h5-6,8-10,12,14,19H,3-4,7,11,13,23H2,1-2H3,(H,24,25).
What are the key properties of 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one?
1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one has a molecular weight of 381.48 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-methoxy-1-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]heptan-3-one is sourced from PubChem (CID 159832595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).