4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid

C28H26Cl2N4O3 — CID 66772013

IUPAC4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)cc2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C28H26Cl2N4O3/c1-2-34-24-12-11-23(29)26(30)22(24)17-25(34)27(35)31-19-5-9-21(10-6-19)33-15-13-32(14-16-33)20-7-3-18(4-8-20)28(36)37/h3-12,17H,2,13-16H2,1H3,(H,31,35)(H,36,37)
InChIKeyMZHNUMPOJFPOHJ-UHFFFAOYSA-N
MW537.45 g/mol
LogP6.25
Rot. Bonds6

About 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid

4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid (PubChem CID 66772013) has the molecular formula C28H26Cl2N4O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid
PubChem CID66772013
Molecular FormulaC28H26Cl2N4O3
Molecular Weight537.45 g/mol
Exact Mass536.14
IUPAC Name4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)cc2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C28H26Cl2N4O3/c1-2-34-24-12-11-23(29)26(30)22(24)17-25(34)27(35)31-19-5-9-21(10-6-19)33-15-13-32(14-16-33)20-7-3-18(4-8-20)28(36)37/h3-12,17H,2,13-16H2,1H3,(H,31,35)(H,36,37)
InChIKeyMZHNUMPOJFPOHJ-UHFFFAOYSA-N
XLogP6.25
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride
CID 66772391
2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride
CID 66775715
4-[5-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 141265138
4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365196
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 66772407
3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide
CID 112981690
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid (CID 66772013) is 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid is CCn1c(C(=O)Nc2ccc(N3CCN(c4ccc(C(=O)O)cc4)CC3)cc2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid?
The InChIKey is MZHNUMPOJFPOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3/c1-2-34-24-12-11-23(29)26(30)22(24)17-25(34)27(35)31-19-5-9-21(10-6-19)33-15-13-32(14-16-33)20-7-3-18(4-8-20)28(36)37/h3-12,17H,2,13-16H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid?
4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid has a molecular weight of 537.45 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 66772013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).