trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

C27H28N2O4 — CID 2111160

IUPACtrans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-17-25(21-11-5-6-12-22(21)28-17)24(30)16-33-27(32)20-10-4-3-9-19(20)26(31)29-15-14-18-8-2-7-13-23(18)29/h2,5-8,11-13,19-20,28H,3-4,9-10,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyZAGMJXTWXWQYKQ-PMACEKPBSA-N
MW444.53 g/mol
LogP4.60
Rot. Bonds5

About trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (PubChem CID 2111160) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
PubChem CID2111160
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nametrans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-17-25(21-11-5-6-12-22(21)28-17)24(30)16-33-27(32)20-10-4-3-9-19(20)26(31)29-15-14-18-8-2-7-13-23(18)29/h2,5-8,11-13,19-20,28H,3-4,9-10,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyZAGMJXTWXWQYKQ-PMACEKPBSA-N
XLogP4.60
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 46814270
cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 29434531
cis-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 51874280
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 55478833
4-O-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46680828
(2-methoxy-5-nitrophenyl)methyl 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 42983235
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2443585
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122721
2-cycloheptyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 114457307
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399602
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613

Frequently Asked Questions

What is the IUPAC name of trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (CID 2111160) is trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21.
What is the InChIKey of trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The InChIKey is ZAGMJXTWXWQYKQ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17-25(21-11-5-6-12-22(21)28-17)24(30)16-33-27(32)20-10-4-3-9-19(20)26(31)29-15-14-18-8-2-7-13-23(18)29/h2,5-8,11-13,19-20,28H,3-4,9-10,14-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 2111160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).