N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide

C25H30ClN3O3 — CID 67132346

IUPACN-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide
SMILESO=C(NCCC(c1cn(CCO)c2nccc(Cl)c12)C1CCCCC1)c1ccccc1O
InChIInChI=1S/C25H30ClN3O3/c26-21-11-13-27-24-23(21)20(16-29(24)14-15-30)18(17-6-2-1-3-7-17)10-12-28-25(32)19-8-4-5-9-22(19)31/h4-5,8-9,11,13,16-18,30-31H,1-3,6-7,10,12,14-15H2,(H,28,32)
InChIKeyOKVXMXVDUXEMOR-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.87
Rot. Bonds8

About N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide

N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide (PubChem CID 67132346) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide
PubChem CID67132346
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC NameN-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide
SMILESO=C(NCCC(c1cn(CCO)c2nccc(Cl)c12)C1CCCCC1)c1ccccc1O
InChIInChI=1S/C25H30ClN3O3/c26-21-11-13-27-24-23(21)20(16-29(24)14-15-30)18(17-6-2-1-3-7-17)10-12-28-25(32)19-8-4-5-9-22(19)31/h4-5,8-9,11,13,16-18,30-31H,1-3,6-7,10,12,14-15H2,(H,28,32)
InChIKeyOKVXMXVDUXEMOR-UHFFFAOYSA-N
XLogP4.87
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide (CID 67132346) is N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide is O=C(NCCC(c1cn(CCO)c2nccc(Cl)c12)C1CCCCC1)c1ccccc1O.
What is the InChIKey of N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
The InChIKey is OKVXMXVDUXEMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c26-21-11-13-27-24-23(21)20(16-29(24)14-15-30)18(17-6-2-1-3-7-17)10-12-28-25(32)19-8-4-5-9-22(19)31/h4-5,8-9,11,13,16-18,30-31H,1-3,6-7,10,12,14-15H2,(H,28,32).
What are the key properties of N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide?
N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide has a molecular weight of 455.99 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-1-(2-hydroxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-cyclohexylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 67132346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).