ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate

C22H25NO3 — CID 23958779

IUPACethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CCCCC2)c2c1cc(O)c1ccccc12
InChIInChI=1S/C22H25NO3/c1-3-26-22(25)20-14(2)23(15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19(24)13-18(20)21/h7-8,11-13,15,24H,3-6,9-10H2,1-2H3
InChIKeyASBZMEDCGPBWJF-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.49
Rot. Bonds3

About ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate

ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate (PubChem CID 23958779) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
PubChem CID23958779
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CCCCC2)c2c1cc(O)c1ccccc12
InChIInChI=1S/C22H25NO3/c1-3-26-22(25)20-14(2)23(15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19(24)13-18(20)21/h7-8,11-13,15,24H,3-6,9-10H2,1-2H3
InChIKeyASBZMEDCGPBWJF-UHFFFAOYSA-N
XLogP5.49
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate (CID 23958779) is ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate is CCOC(=O)c1c(C)n(C2CCCCC2)c2c1cc(O)c1ccccc12.
What is the InChIKey of ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
The InChIKey is ASBZMEDCGPBWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-26-22(25)20-14(2)23(15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19(24)13-18(20)21/h7-8,11-13,15,24H,3-6,9-10H2,1-2H3.
What are the key properties of ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate?
ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 23958779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).