4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C32H35ClN4O3 — CID 175590553

IUPAC4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESCC(CN1CCN(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1)=C(CC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C32H35ClN4O3/c1-21(2)16-29(23-4-6-25(33)7-5-23)22(3)20-36-12-14-37(15-13-36)26-8-9-28(32(38)39)30(18-26)40-27-17-24-10-11-34-31(24)35-19-27/h4-11,17-19,21H,12-16,20H2,1-3H3,(H,34,35)(H,38,39)
InChIKeyMEJIPABFVDDKOC-UHFFFAOYSA-N
MW559.11 g/mol
LogP7.35
Rot. Bonds9

About 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 175590553) has the molecular formula C32H35ClN4O3 and a molecular weight of 559.11 g/mol. Its IUPAC name is 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
PubChem CID175590553
Molecular FormulaC32H35ClN4O3
Molecular Weight559.11 g/mol
Exact Mass558.24
IUPAC Name4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESCC(CN1CCN(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1)=C(CC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C32H35ClN4O3/c1-21(2)16-29(23-4-6-25(33)7-5-23)22(3)20-36-12-14-37(15-13-36)26-8-9-28(32(38)39)30(18-26)40-27-17-24-10-11-34-31(24)35-19-27/h4-11,17-19,21H,12-16,20H2,1-3H3,(H,34,35)(H,38,39)
InChIKeyMEJIPABFVDDKOC-UHFFFAOYSA-N
XLogP7.35
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134173284
4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175590571
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155473120
4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155242375
4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165136398
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285623
4-[4-[[4,4-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175274810
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918
4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175132006
ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134231211

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The IUPAC name of 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 175590553) is 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.
What is the SMILES notation for 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The canonical SMILES for 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is CC(CN1CCN(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1)=C(CC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The InChIKey is MEJIPABFVDDKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O3/c1-21(2)16-29(23-4-6-25(33)7-5-23)22(3)20-36-12-14-37(15-13-36)26-8-9-28(32(38)39)30(18-26)40-27-17-24-10-11-34-31(24)35-19-27/h4-11,17-19,21H,12-16,20H2,1-3H3,(H,34,35)(H,38,39).
What are the key properties of 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 559.11 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 175590553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).