3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one

C35H29IN4O4 — CID 158841492

IUPAC3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1ccc(-c2cn(-c3ccccc3)c3cc[nH]c(=O)c23)cc1.O=c1[nH]ccc2c1c(I)cn2-c1ccccc1
InChIInChI=1S/C22H20N2O3.C13H9IN2O/c1-26-13-14-27-18-9-7-16(8-10-18)19-15-24(17-5-3-2-4-6-17)20-11-12-23-22(25)21(19)20;14-10-8-16(9-4-2-1-3-5-9)11-6-7-15-13(17)12(10)11/h2-12,15H,13-14H2,1H3,(H,23,25);1-8H,(H,15,17)
InChIKeyIYHLUOHMDXRXGE-UHFFFAOYSA-N
MW696.55 g/mol
LogP6.93
Rot. Bonds7

About 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one

3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 158841492) has the molecular formula C35H29IN4O4 and a molecular weight of 696.55 g/mol. Its IUPAC name is 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID158841492
Molecular FormulaC35H29IN4O4
Molecular Weight696.55 g/mol
Exact Mass696.12
IUPAC Name3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1ccc(-c2cn(-c3ccccc3)c3cc[nH]c(=O)c23)cc1.O=c1[nH]ccc2c1c(I)cn2-c1ccccc1
InChIInChI=1S/C22H20N2O3.C13H9IN2O/c1-26-13-14-27-18-9-7-16(8-10-18)19-15-24(17-5-3-2-4-6-17)20-11-12-23-22(25)21(19)20;14-10-8-16(9-4-2-1-3-5-9)11-6-7-15-13(17)12(10)11/h2-12,15H,13-14H2,1H3,(H,23,25);1-8H,(H,15,17)
InChIKeyIYHLUOHMDXRXGE-UHFFFAOYSA-N
XLogP6.93
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.55
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 4-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate
CID 136244486
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 6-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate
CID 136244487
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 10-[5-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate
CID 136244488
US10301306, Example 135
CID 146012465
N-benzyl-1-(2-phenoxyethyl)indole-3-carboxamide
CID 44182138
N-methyl-1-(2-phenoxyethyl)-3-indolecarboxamide
CID 44182140
US10301306, Example 104
CID 146012434
N-[3-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]propyl]-N'-phenylbutanediamide
CID 177647406
1-(4-Ethoxyphenyl)-2-methyl-5-phenyl-N-[(pyridin-3-YL)methyl]-1H-pyrrole-3-carboxamide
CID 42665774
5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138555457
5-[3-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138555463
7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138555795

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one (CID 158841492) is 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one is COCCOc1ccc(-c2cn(-c3ccccc3)c3cc[nH]c(=O)c23)cc1.O=c1[nH]ccc2c1c(I)cn2-c1ccccc1.
What is the InChIKey of 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is IYHLUOHMDXRXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3.C13H9IN2O/c1-26-13-14-27-18-9-7-16(8-10-18)19-15-24(17-5-3-2-4-6-17)20-11-12-23-22(25)21(19)20;14-10-8-16(9-4-2-1-3-5-9)11-6-7-15-13(17)12(10)11/h2-12,15H,13-14H2,1H3,(H,23,25);1-8H,(H,15,17).
What are the key properties of 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one?
3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 696.55 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one;3-[4-(2-methoxyethoxy)phenyl]-1-phenyl-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 158841492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).