[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate

C34H36N2O3 — CID 139554584

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(c2cn(Cc3ccccc3)c3ccccc23)Nc2ccccc2C1=O
InChIInChI=1S/C34H36N2O3/c1-22(2)25-18-17-23(3)19-31(25)39-33(38)34(32(37)27-14-7-9-15-29(27)35-34)28-21-36(20-24-11-5-4-6-12-24)30-16-10-8-13-26(28)30/h4-16,21-23,25,31,35H,17-20H2,1-3H3/t23-,25+,31-,34-/m1/s1
InChIKeyBXZVLLDMSIFELV-RMFOYEQPSA-N
MW520.67 g/mol
LogP7.20
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate (PubChem CID 139554584) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate
PubChem CID139554584
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(c2cn(Cc3ccccc3)c3ccccc23)Nc2ccccc2C1=O
InChIInChI=1S/C34H36N2O3/c1-22(2)25-18-17-23(3)19-31(25)39-33(38)34(32(37)27-14-7-9-15-29(27)35-34)28-21-36(20-24-11-5-4-6-12-24)30-16-10-8-13-26(28)30/h4-16,21-23,25,31,35H,17-20H2,1-3H3/t23-,25+,31-,34-/m1/s1
InChIKeyBXZVLLDMSIFELV-RMFOYEQPSA-N
XLogP7.20
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate (CID 139554584) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(c2cn(Cc3ccccc3)c3ccccc23)Nc2ccccc2C1=O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The InChIKey is BXZVLLDMSIFELV-RMFOYEQPSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-22(2)25-18-17-23(3)19-31(25)39-33(38)34(32(37)27-14-7-9-15-29(27)35-34)28-21-36(20-24-11-5-4-6-12-24)30-16-10-8-13-26(28)30/h4-16,21-23,25,31,35H,17-20H2,1-3H3/t23-,25+,31-,34-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-benzylindol-3-yl)-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 139554584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).