2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine

C24H30ClN2O3P — CID 127041335

IUPAC2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCOP(=O)(OCC)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C24H30ClN2O3P/c1-3-29-31(28,30-4-2)23-12-11-18(15-21(23)25)20(14-17-8-5-6-9-17)22-16-19-10-7-13-26-24(19)27-22/h7,10-13,15-17,20H,3-6,8-9,14H2,1-2H3,(H,26,27)
InChIKeySLFBSIWNCQBWFP-UHFFFAOYSA-N
MW460.94 g/mol
LogP6.82
Rot. Bonds9

About 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine

2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 127041335) has the molecular formula C24H30ClN2O3P and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID127041335
Molecular FormulaC24H30ClN2O3P
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCOP(=O)(OCC)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIInChI=1S/C24H30ClN2O3P/c1-3-29-31(28,30-4-2)23-12-11-18(15-21(23)25)20(14-17-8-5-6-9-17)22-16-19-10-7-13-26-24(19)27-22/h7,10-13,15-17,20H,3-6,8-9,14H2,1-2H3,(H,26,27)
InChIKeySLFBSIWNCQBWFP-UHFFFAOYSA-N
XLogP6.82
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzonitrile
CID 127040026
2-[1-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
CID 127041338
2,4-bis[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]pentan-3-one
CID 151469768
N-[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanesulfonamide
CID 53251719
(2-cyclopentyl-1-quinolin-7-ylethyl)hydrazine
CID 105327558
2-[(1R)-2-cyclopentyl-1-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 53251410
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
CID 127041532
1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one
CID 58305242
ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 59331259
6-[1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethyl]-3-methyl-1H-pyridin-2-one
CID 58452794
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-2-ylpropanamide
CID 22315196

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine (CID 127041335) is 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine is CCOP(=O)(OCC)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SLFBSIWNCQBWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN2O3P/c1-3-29-31(28,30-4-2)23-12-11-18(15-21(23)25)20(14-17-8-5-6-9-17)22-16-19-10-7-13-26-24(19)27-22/h7,10-13,15-17,20H,3-6,8-9,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 460.94 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-diethoxyphosphorylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127041335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).