6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one

C18H19BrN2O3 — CID 12035115

IUPAC6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCOc1nc2c(cc1Br)N(CCCOCc1ccccc1)C(=O)C2
InChIInChI=1S/C18H19BrN2O3/c1-23-18-14(19)10-16-15(20-18)11-17(22)21(16)8-5-9-24-12-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3
InChIKeyHWQJCCUGCOPZGM-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.35
Rot. Bonds7

About 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one

6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 12035115) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID12035115
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESCOc1nc2c(cc1Br)N(CCCOCc1ccccc1)C(=O)C2
InChIInChI=1S/C18H19BrN2O3/c1-23-18-14(19)10-16-15(20-18)11-17(22)21(16)8-5-9-24-12-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3
InChIKeyHWQJCCUGCOPZGM-UHFFFAOYSA-N
XLogP3.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methanidyl-methyl-(3-phenylmethoxypropyl)azanium
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3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949
4-(2-phenylmethoxyethoxy)butanoic acid
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4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
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tribromo(3-phenylmethoxypropyl)silane
CID 66954985
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutanamide
CID 95981025

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one (CID 12035115) is 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one is COc1nc2c(cc1Br)N(CCCOCc1ccccc1)C(=O)C2.
What is the InChIKey of 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is HWQJCCUGCOPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-23-18-14(19)10-16-15(20-18)11-17(22)21(16)8-5-9-24-12-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3.
What are the key properties of 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 391.27 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methoxy-1-(3-phenylmethoxypropyl)-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 12035115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).