[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H42N2O2 — CID 102422352

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC/C=C/[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C33H42N2O2/c1-5-6-8-17-29-31-26(25-15-11-12-16-28(25)34-31)20-21-35(29)32(36)37-30-22-23(2)18-19-27(30)33(3,4)24-13-9-7-10-14-24/h7-17,23,27,29-30,34H,5-6,18-22H2,1-4H3/b17-8+/t23?,27?,29-,30?/m1/s1
InChIKeySLPRIMZZOQDPBU-NLMCVONYSA-N
MW498.71 g/mol
LogP8.34
Rot. Bonds6

About [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 102422352) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID102422352
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC/C=C/[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C33H42N2O2/c1-5-6-8-17-29-31-26(25-15-11-12-16-28(25)34-31)20-21-35(29)32(36)37-30-22-23(2)18-19-27(30)33(3,4)24-13-9-7-10-14-24/h7-17,23,27,29-30,34H,5-6,18-22H2,1-4H3/b17-8+/t23?,27?,29-,30?/m1/s1
InChIKeySLPRIMZZOQDPBU-NLMCVONYSA-N
XLogP8.34
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,3S)-5,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3-carboxylate
CID 10874933
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S)-9-benzyl-1-propan-2-yl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11295982
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methoxypiperidine-1-carboxylate
CID 75954697
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 10527930
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate
CID 11374579
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate
CID 11037397
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 102422352) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCC/C=C/[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SLPRIMZZOQDPBU-NLMCVONYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-5-6-8-17-29-31-26(25-15-11-12-16-28(25)34-31)20-21-35(29)32(36)37-30-22-23(2)18-19-27(30)33(3,4)24-13-9-7-10-14-24/h7-17,23,27,29-30,34H,5-6,18-22H2,1-4H3/b17-8+/t23?,27?,29-,30?/m1/s1.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 498.71 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 102422352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).