4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol

C19H18N2O3 — CID 162371213

IUPAC4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
SMILESCOc1ccc(-c2cc3cc(C#CCCO)cnc3[nH]2)cc1OC
InChIInChI=1S/C19H18N2O3/c1-23-17-7-6-14(11-18(17)24-2)16-10-15-9-13(5-3-4-8-22)12-20-19(15)21-16/h6-7,9-12,22H,4,8H2,1-2H3,(H,20,21)
InChIKeyDPGWDVRHSLMFGZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol

4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol (PubChem CID 162371213) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
PubChem CID162371213
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
SMILESCOc1ccc(-c2cc3cc(C#CCCO)cnc3[nH]2)cc1OC
InChIInChI=1S/C19H18N2O3/c1-23-17-7-6-14(11-18(17)24-2)16-10-15-9-13(5-3-4-8-22)12-20-19(15)21-16/h6-7,9-12,22H,4,8H2,1-2H3,(H,20,21)
InChIKeyDPGWDVRHSLMFGZ-UHFFFAOYSA-N
XLogP2.98
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436
2-methoxy-4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)benzaldehyde
CID 87883205
4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
CID 170457050
6-(3,4-dimethoxyphenyl)-1H-pyrazin-2-one
CID 106514360
5-(3,4-dimethoxyphenyl)-N-methyl-1H-pyrazol-3-amine
CID 63047414
[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]methanol
CID 116878283
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 10149230
4-[2-(3-methoxy-4-morpholin-4-ylphenyl)-3-(3-oxa-8-azabicyclo[3.2.1]oct-1-en-8-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol
CID 163869693
[2-methoxy-5-(5H-pyrrolo[2,3-b]pyrazin-6-yl)phenyl] acetate
CID 91137828
[4-tert-butyl-2-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82439229

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol (CID 162371213) is 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol is COc1ccc(-c2cc3cc(C#CCCO)cnc3[nH]2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
The InChIKey is DPGWDVRHSLMFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-17-7-6-14(11-18(17)24-2)16-10-15-9-13(5-3-4-8-22)12-20-19(15)21-16/h6-7,9-12,22H,4,8H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol?
4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol has a molecular weight of 322.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]but-3-yn-1-ol is sourced from PubChem (CID 162371213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).