[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C27H21N3O2 — CID 58086392

IUPAC[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(Cc2cccc(OCc3ccccc3)c2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C27H21N3O2/c31-26(25-17-30-27-24(25)10-5-13-28-27)21-11-12-22(29-16-21)14-20-8-4-9-23(15-20)32-18-19-6-2-1-3-7-19/h1-13,15-17H,14,18H2,(H,28,30)
InChIKeyHIBZZTNBFVDRED-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.36
Rot. Bonds7

About [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086392) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086392
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(Cc2cccc(OCc3ccccc3)c2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C27H21N3O2/c31-26(25-17-30-27-24(25)10-5-13-28-27)21-11-12-22(29-16-21)14-20-8-4-9-23(15-20)32-18-19-6-2-1-3-7-19/h1-13,15-17H,14,18H2,(H,28,30)
InChIKeyHIBZZTNBFVDRED-UHFFFAOYSA-N
XLogP5.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
(2-methyl-3-phenylmethoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59803810
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone
CID 58086900
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086108
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
(3-phenylmethoxyphenyl)-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 139998211
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone
CID 11632642
(4-amino-3-methoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 104784944
naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327767

Frequently Asked Questions

What is the IUPAC name of [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086392) is [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1ccc(Cc2cccc(OCc3ccccc3)c2)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is HIBZZTNBFVDRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c31-26(25-17-30-27-24(25)10-5-13-28-27)21-11-12-22(29-16-21)14-20-8-4-9-23(15-20)32-18-19-6-2-1-3-7-19/h1-13,15-17H,14,18H2,(H,28,30).
What are the key properties of [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 419.48 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).