(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane

C28H36Cl2N2O3 — CID 168947504

IUPAC(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
SMILESCC.C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2ncc(Cl)cc12
InChIInChI=1S/C26H30Cl2N2O3.C2H6/c1-17(13-24(32)33)12-23(31)25-21-15-20(28)16-29-26(21)30(2)22(25)11-6-4-3-5-8-18-9-7-10-19(27)14-18;1-2/h7,9-10,14-17H,3-6,8,11-13H2,1-2H3,(H,32,33);1-2H3/t17-;/m0./s1
InChIKeyRHGOVWBSEWEITE-LMOVPXPDSA-N
MW519.51 g/mol
LogP7.94
Rot. Bonds12

About (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane (PubChem CID 168947504) has the molecular formula C28H36Cl2N2O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
PubChem CID168947504
Molecular FormulaC28H36Cl2N2O3
Molecular Weight519.51 g/mol
Exact Mass518.21
IUPAC Name(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
SMILESCC.C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2ncc(Cl)cc12
InChIInChI=1S/C26H30Cl2N2O3.C2H6/c1-17(13-24(32)33)12-23(31)25-21-15-20(28)16-29-26(21)30(2)22(25)11-6-4-3-5-8-18-9-7-10-19(27)14-18;1-2/h7,9-10,14-17H,3-6,8,11-13H2,1-2H3,(H,32,33);1-2H3/t17-;/m0./s1
InChIKeyRHGOVWBSEWEITE-LMOVPXPDSA-N
XLogP7.94
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane with MolForge

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Related Compounds

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide
CID 168947517
(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947697
5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947204
5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947576
(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
CID 168947574
(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane
CID 168947255
5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 176742164
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
(3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947569
(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid
CID 168947581
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane?
The IUPAC name of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane (CID 168947504) is (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane.
What is the SMILES notation for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane?
The canonical SMILES for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane is CC.C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2ncc(Cl)cc12.
What is the InChIKey of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane?
The InChIKey is RHGOVWBSEWEITE-LMOVPXPDSA-N. The full InChI is InChI=1S/C26H30Cl2N2O3.C2H6/c1-17(13-24(32)33)12-23(31)25-21-15-20(28)16-29-26(21)30(2)22(25)11-6-4-3-5-8-18-9-7-10-19(27)14-18;1-2/h7,9-10,14-17H,3-6,8,11-13H2,1-2H3,(H,32,33);1-2H3/t17-;/m0./s1.
What are the key properties of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane?
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane has a molecular weight of 519.51 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane is sourced from PubChem (CID 168947504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).