4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine

C17H13ClN2O — CID 156786360

IUPAC4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(OCC#Cc2cnc3[nH]ccc3c2Cl)cc1
InChIInChI=1S/C17H13ClN2O/c1-12-4-6-14(7-5-12)21-10-2-3-13-11-20-17-15(16(13)18)8-9-19-17/h4-9,11H,10H2,1H3,(H,19,20)
InChIKeyRPKLSSOCYNUDHE-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.96
Rot. Bonds2

About 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine

4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 156786360) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID156786360
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(OCC#Cc2cnc3[nH]ccc3c2Cl)cc1
InChIInChI=1S/C17H13ClN2O/c1-12-4-6-14(7-5-12)21-10-2-3-13-11-20-17-15(16(13)18)8-9-19-17/h4-9,11H,10H2,1H3,(H,19,20)
InChIKeyRPKLSSOCYNUDHE-UHFFFAOYSA-N
XLogP3.96
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[2-(4-methoxyphenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786375
4-chloro-5-[2-(4-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786408
1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
CID 42638165
1-(4-iodobut-2-ynoxy)-4-methylbenzene
CID 19849495
3-(4-methylphenoxy)prop-1-yn-1-ol
CID 145466802
2-methyl-3-[2-(4-methylphenoxy)ethoxy]-1H-pyridin-4-one
CID 82064624
4-chloro-3-methyl-7H-pyrrolo[2,3-c]pyridazine
CID 67965324
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 19004987
4-chloro-5-(oxetan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 162760969
3,5-dichloro-2,6-dimethyl-4-(3-phenylprop-2-ynoxy)pyridine
CID 134066957
1-but-2-ynoxy-4-chlorobenzene
CID 64765646

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine (CID 156786360) is 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(OCC#Cc2cnc3[nH]ccc3c2Cl)cc1.
What is the InChIKey of 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RPKLSSOCYNUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-12-4-6-14(7-5-12)21-10-2-3-13-11-20-17-15(16(13)18)8-9-19-17/h4-9,11H,10H2,1H3,(H,19,20).
What are the key properties of 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine?
4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 296.76 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(4-methylphenoxy)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156786360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).