[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen

C55H66N4O6 — CID 153346846

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(c2cn(C)c3ccccc23)Nc2ccccc2C1=O.[H][H].[H][H]
InChIInChI=1S/C28H32N2O3.C27H30N2O3.2H2/c1-17(2)19-14-13-18(3)15-25(19)33-27(32)28(26(31)21-10-5-7-11-23(21)29-28)22-16-30(4)24-12-8-6-9-20(22)24;1-16(2)18-13-12-17(3)14-24(18)32-26(31)27(21-15-28-22-10-6-4-8-19(21)22)25(30)20-9-5-7-11-23(20)29-27;;/h5-12,16-19,25,29H,13-15H2,1-4H3;4-11,15-18,24,28-29H,12-14H2,1-3H3;2*1H/t18-,19+,25-,28-;17-,18+,24-,27+;;/m11../s1
InChIKeyWZSHQSANIKVNJV-GGZFSMDNSA-N
MW879.16 g/mol
LogP11.85
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen (PubChem CID 153346846) has the molecular formula C55H66N4O6 and a molecular weight of 879.16 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen
PubChem CID153346846
Molecular FormulaC55H66N4O6
Molecular Weight879.16 g/mol
Exact Mass878.50
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(c2cn(C)c3ccccc23)Nc2ccccc2C1=O.[H][H].[H][H]
InChIInChI=1S/C28H32N2O3.C27H30N2O3.2H2/c1-17(2)19-14-13-18(3)15-25(19)33-27(32)28(26(31)21-10-5-7-11-23(21)29-28)22-16-30(4)24-12-8-6-9-20(22)24;1-16(2)18-13-12-17(3)14-24(18)32-26(31)27(21-15-28-22-10-6-4-8-19(21)22)25(30)20-9-5-7-11-23(20)29-27;;/h5-12,16-19,25,29H,13-15H2,1-4H3;4-11,15-18,24,28-29H,12-14H2,1-3H3;2*1H/t18-,19+,25-,28-;17-,18+,24-,27+;;/m11../s1
InChIKeyWZSHQSANIKVNJV-GGZFSMDNSA-N
XLogP11.85
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.16
LogP ≤ 511.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen (CID 153346846) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@]1(c2cn(C)c3ccccc23)Nc2ccccc2C1=O.[H][H].[H][H].
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen?
The InChIKey is WZSHQSANIKVNJV-GGZFSMDNSA-N. The full InChI is InChI=1S/C28H32N2O3.C27H30N2O3.2H2/c1-17(2)19-14-13-18(3)15-25(19)33-27(32)28(26(31)21-10-5-7-11-23(21)29-28)22-16-30(4)24-12-8-6-9-20(22)24;1-16(2)18-13-12-17(3)14-24(18)32-26(31)27(21-15-28-22-10-6-4-8-19(21)22)25(30)20-9-5-7-11-23(20)29-27;;/h5-12,16-19,25,29H,13-15H2,1-4H3;4-11,15-18,24,28-29H,12-14H2,1-3H3;2*1H/t18-,19+,25-,28-;17-,18+,24-,27+;;/m11../s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen has a molecular weight of 879.16 g/mol, XLogP of 11.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 153346846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).