2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol

C55H46N6O3 — CID 158385479

IUPAC2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol
SMILESOc1cccc(-c2cc3cccnc3[nH]2)c1.c1ccc(CCCOc2cccc(-c3cc4cccnc4[nH]3)c2)cc1.c1ccc(COc2cccc(-c3cc4cccnc4[nH]3)c2)cc1
InChIInChI=1S/C22H20N2O.C20H16N2O.C13H10N2O/c1-2-7-17(8-3-1)9-6-14-25-20-12-4-10-18(15-20)21-16-19-11-5-13-23-22(19)24-21;1-2-6-15(7-3-1)14-23-18-10-4-8-16(12-18)19-13-17-9-5-11-21-20(17)22-19;16-11-5-1-3-9(7-11)12-8-10-4-2-6-14-13(10)15-12/h1-5,7-8,10-13,15-16H,6,9,14H2,(H,23,24);1-13H,14H2,(H,21,22);1-8,16H,(H,14,15)
InChIKeyGWHWFFWARIYTAL-UHFFFAOYSA-N
MW839.01 g/mol
LogP12.99
Rot. Bonds11

About 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol

2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol (PubChem CID 158385479) has the molecular formula C55H46N6O3 and a molecular weight of 839.01 g/mol. Its IUPAC name is 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol.

Molecular Properties

Compound Name2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol
PubChem CID158385479
Molecular FormulaC55H46N6O3
Molecular Weight839.01 g/mol
Exact Mass838.36
IUPAC Name2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol
SMILESOc1cccc(-c2cc3cccnc3[nH]2)c1.c1ccc(CCCOc2cccc(-c3cc4cccnc4[nH]3)c2)cc1.c1ccc(COc2cccc(-c3cc4cccnc4[nH]3)c2)cc1
InChIInChI=1S/C22H20N2O.C20H16N2O.C13H10N2O/c1-2-7-17(8-3-1)9-6-14-25-20-12-4-10-18(15-20)21-16-19-11-5-13-23-22(19)24-21;1-2-6-15(7-3-1)14-23-18-10-4-8-16(12-18)19-13-17-9-5-11-21-20(17)22-19;16-11-5-1-3-9(7-11)12-8-10-4-2-6-14-13(10)15-12/h1-5,7-8,10-13,15-16H,6,9,14H2,(H,23,24);1-13H,14H2,(H,21,22);1-8,16H,(H,14,15)
InChIKeyGWHWFFWARIYTAL-UHFFFAOYSA-N
XLogP12.99
TPSA124.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 512.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol with MolForge

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Related Compounds

6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CID 10789231
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenylmethoxyphenyl)-9H-pyrido[2,3-b]indole
CID 72194541
2-(4-fluorophenyl)-4-(3-phenylpropoxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10694315
2-(4-fluorophenyl)-4-[(4-fluorophenyl)methoxy]-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 44341407
N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 70686968
5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155543350
2-benzyl-4-methoxy-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenol
CID 90013802
US9796708, Example 430
CID 90419537
US9796708, Example 540
CID 90419703
US9796708, Example 382
CID 90419922

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?
The IUPAC name of 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol (CID 158385479) is 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol.
What is the SMILES notation for 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?
The canonical SMILES for 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol is Oc1cccc(-c2cc3cccnc3[nH]2)c1.c1ccc(CCCOc2cccc(-c3cc4cccnc4[nH]3)c2)cc1.c1ccc(COc2cccc(-c3cc4cccnc4[nH]3)c2)cc1.
What is the InChIKey of 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?
The InChIKey is GWHWFFWARIYTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O.C20H16N2O.C13H10N2O/c1-2-7-17(8-3-1)9-6-14-25-20-12-4-10-18(15-20)21-16-19-11-5-13-23-22(19)24-21;1-2-6-15(7-3-1)14-23-18-10-4-8-16(12-18)19-13-17-9-5-11-21-20(17)22-19;16-11-5-1-3-9(7-11)12-8-10-4-2-6-14-13(10)15-12/h1-5,7-8,10-13,15-16H,6,9,14H2,(H,23,24);1-13H,14H2,(H,21,22);1-8,16H,(H,14,15).
What are the key properties of 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?
2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol has a molecular weight of 839.01 g/mol, XLogP of 12.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[3-(3-phenylpropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;3-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol is sourced from PubChem (CID 158385479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).