4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol

C24H25N3O3 — CID 58087034

IUPAC4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol
SMILESCOc1cc(CCNCc2[nH]c3ncccc3c2-c2cccc(CO)c2)ccc1O
InChIInChI=1S/C24H25N3O3/c1-30-22-13-16(7-8-21(22)29)9-11-25-14-20-23(18-5-2-4-17(12-18)15-28)19-6-3-10-26-24(19)27-20/h2-8,10,12-13,25,28-29H,9,11,14-15H2,1H3,(H,26,27)
InChIKeyLWBLNTSQBLEIFH-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.77
Rot. Bonds8

About 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol

4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol (PubChem CID 58087034) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol
PubChem CID58087034
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol
SMILESCOc1cc(CCNCc2[nH]c3ncccc3c2-c2cccc(CO)c2)ccc1O
InChIInChI=1S/C24H25N3O3/c1-30-22-13-16(7-8-21(22)29)9-11-25-14-20-23(18-5-2-4-17(12-18)15-28)19-6-3-10-26-24(19)27-20/h2-8,10,12-13,25,28-29H,9,11,14-15H2,1H3,(H,26,27)
InChIKeyLWBLNTSQBLEIFH-UHFFFAOYSA-N
XLogP3.77
TPSA90.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol?
The IUPAC name of 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol (CID 58087034) is 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol is COc1cc(CCNCc2[nH]c3ncccc3c2-c2cccc(CO)c2)ccc1O.
What is the InChIKey of 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol?
The InChIKey is LWBLNTSQBLEIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-30-22-13-16(7-8-21(22)29)9-11-25-14-20-23(18-5-2-4-17(12-18)15-28)19-6-3-10-26-24(19)27-20/h2-8,10,12-13,25,28-29H,9,11,14-15H2,1H3,(H,26,27).
What are the key properties of 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol?
4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol has a molecular weight of 403.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methylamino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 58087034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).