4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C28H33ClN4O3 — CID 155473120

IUPAC4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC3=C(CCCCl)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C28H33ClN4O3/c29-10-3-6-20-4-1-2-5-22(20)19-32-12-14-33(15-13-32)23-7-8-25(28(34)35)26(17-23)36-24-16-21-9-11-30-27(21)31-18-24/h7-9,11,16-18H,1-6,10,12-15,19H2,(H,30,31)(H,34,35)
InChIKeyIQXISDUCZJVXET-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.07
Rot. Bonds9

About 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 155473120) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
PubChem CID155473120
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(CC3=C(CCCCl)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C28H33ClN4O3/c29-10-3-6-20-4-1-2-5-22(20)19-32-12-14-33(15-13-32)23-7-8-25(28(34)35)26(17-23)36-24-16-21-9-11-30-27(21)31-18-24/h7-9,11,16-18H,1-6,10,12-15,19H2,(H,30,31)(H,34,35)
InChIKeyIQXISDUCZJVXET-UHFFFAOYSA-N
XLogP6.07
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

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-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134173284
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 167303033
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
methyl 4-[4-[(2-bromo-4,4-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896708
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
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
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
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
methyl 4-[4-[[4,4-dimethyl-2-[4-(phenylcarbamoyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896762

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The IUPAC name of 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) is 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.
What is the SMILES notation for 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The canonical SMILES for 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is O=C(O)c1ccc(N2CCN(CC3=C(CCCCl)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The InChIKey is IQXISDUCZJVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c29-10-3-6-20-4-1-2-5-22(20)19-32-12-14-33(15-13-32)23-7-8-25(28(34)35)26(17-23)36-24-16-21-9-11-30-27(21)31-18-24/h7-9,11,16-18H,1-6,10,12-15,19H2,(H,30,31)(H,34,35).
What are the key properties of 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 509.05 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 155473120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).