benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate

C38H44N4O5 — CID 66772407

IUPACbenzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCCOc1cccc2c1cc(C(=O)Nc1ccc(N3CCN(C(=O)C4CCC(C(=O)OCc5ccccc5)CC4)CC3)cc1)n2CC
InChIInChI=1S/C38H44N4O5/c1-3-42-33-11-8-12-35(46-4-2)32(33)25-34(42)36(43)39-30-17-19-31(20-18-30)40-21-23-41(24-22-40)37(44)28-13-15-29(16-14-28)38(45)47-26-27-9-6-5-7-10-27/h5-12,17-20,25,28-29H,3-4,13-16,21-24,26H2,1-2H3,(H,39,43)
InChIKeyZSPDAKBKCORLCD-UHFFFAOYSA-N
MW636.79 g/mol
LogP6.51
Rot. Bonds10

About benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate

benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate (PubChem CID 66772407) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
PubChem CID66772407
Molecular FormulaC38H44N4O5
Molecular Weight636.79 g/mol
Exact Mass636.33
IUPAC Namebenzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
SMILESCCOc1cccc2c1cc(C(=O)Nc1ccc(N3CCN(C(=O)C4CCC(C(=O)OCc5ccccc5)CC4)CC3)cc1)n2CC
InChIInChI=1S/C38H44N4O5/c1-3-42-33-11-8-12-35(46-4-2)32(33)25-34(42)36(43)39-30-17-19-31(20-18-30)40-21-23-41(24-22-40)37(44)28-13-15-29(16-14-28)38(45)47-26-27-9-6-5-7-10-27/h5-12,17-20,25,28-29H,3-4,13-16,21-24,26H2,1-2H3,(H,39,43)
InChIKeyZSPDAKBKCORLCD-UHFFFAOYSA-N
XLogP6.51
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365196
4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide
CID 89057406
benzyl N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]carbamate
CID 112502827
ethyl 3-[[5-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
CID 66772076
4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid
CID 66772013
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
benzyl 4-(piperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 66773233
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 112502797
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 112502796
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43922406
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17091685
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate (CID 66772407) is benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate is CCOc1cccc2c1cc(C(=O)Nc1ccc(N3CCN(C(=O)C4CCC(C(=O)OCc5ccccc5)CC4)CC3)cc1)n2CC.
What is the InChIKey of benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is ZSPDAKBKCORLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O5/c1-3-42-33-11-8-12-35(46-4-2)32(33)25-34(42)36(43)39-30-17-19-31(20-18-30)40-21-23-41(24-22-40)37(44)28-13-15-29(16-14-28)38(45)47-26-27-9-6-5-7-10-27/h5-12,17-20,25,28-29H,3-4,13-16,21-24,26H2,1-2H3,(H,39,43).
What are the key properties of benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate?
benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 636.79 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66772407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).