ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate

C29H36BrN3O3 — CID 5294958

IUPACethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(c3ccc(C)cc3)CC2)n(C2CCCCC2)c2cc(Br)c(O)cc12
InChIInChI=1S/C29H36BrN3O3/c1-3-36-29(35)28-23-17-27(34)24(30)18-25(23)33(22-7-5-4-6-8-22)26(28)19-31-13-15-32(16-14-31)21-11-9-20(2)10-12-21/h9-12,17-18,22,34H,3-8,13-16,19H2,1-2H3
InChIKeyWOBSGKDRZGHUEM-UHFFFAOYSA-N
MW554.53 g/mol
LogP6.42
Rot. Bonds6

About ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate

ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate (PubChem CID 5294958) has the molecular formula C29H36BrN3O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate
PubChem CID5294958
Molecular FormulaC29H36BrN3O3
Molecular Weight554.53 g/mol
Exact Mass553.19
IUPAC Nameethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(c3ccc(C)cc3)CC2)n(C2CCCCC2)c2cc(Br)c(O)cc12
InChIInChI=1S/C29H36BrN3O3/c1-3-36-29(35)28-23-17-27(34)24(30)18-25(23)33(22-7-5-4-6-8-22)26(28)19-31-13-15-32(16-14-31)21-11-9-20(2)10-12-21/h9-12,17-18,22,34H,3-8,13-16,19H2,1-2H3
InChIKeyWOBSGKDRZGHUEM-UHFFFAOYSA-N
XLogP6.42
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate (CID 5294958) is ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate is CCOC(=O)c1c(CN2CCN(c3ccc(C)cc3)CC2)n(C2CCCCC2)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate?
The InChIKey is WOBSGKDRZGHUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O3/c1-3-36-29(35)28-23-17-27(34)24(30)18-25(23)33(22-7-5-4-6-8-22)26(28)19-31-13-15-32(16-14-31)21-11-9-20(2)10-12-21/h9-12,17-18,22,34H,3-8,13-16,19H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate?
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate has a molecular weight of 554.53 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indole-3-carboxylate is sourced from PubChem (CID 5294958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).