trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide

C27H30N4O2 — CID 37426155

IUPACtrans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C27H30N4O2/c32-26(29-17-20-9-11-21(12-10-20)18-30-16-14-28-19-30)23-6-2-3-7-24(23)27(33)31-15-13-22-5-1-4-8-25(22)31/h1,4-5,8-12,14,16,19,23-24H,2-3,6-7,13,15,17-18H2,(H,29,32)/t23-,24-/m1/s1
InChIKeyCIMKWUNYIUPVJC-DNQXCXABSA-N
MW442.56 g/mol
LogP3.94
Rot. Bonds6

About trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide

trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 37426155) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID37426155
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Nametrans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C27H30N4O2/c32-26(29-17-20-9-11-21(12-10-20)18-30-16-14-28-19-30)23-6-2-3-7-24(23)27(33)31-15-13-22-5-1-4-8-25(22)31/h1,4-5,8-12,14,16,19,23-24H,2-3,6-7,13,15,17-18H2,(H,29,32)/t23-,24-/m1/s1
InChIKeyCIMKWUNYIUPVJC-DNQXCXABSA-N
XLogP3.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydroindole-1-carbonyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 55981073
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 39761234
2-(2,3-dihydroindole-1-carbonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 46613887
2-(2,3-dihydroindole-1-carbonyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 51166570
2-(2,3-dihydroindole-1-carbonyl)-N-[(2-ethoxy-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 55577425
2-(2,3-dihydroindole-1-carbonyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 109137070
2-(2,3-dihydroindole-1-carbonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]cyclohexane-1-carboxamide
CID 55706236
(2R)-1-benzyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]azetidine-2-carboxamide
CID 96509471
2-(2,3-dihydroindole-1-carbonyl)-N-[2-(N-methylanilino)ethyl]cyclohexane-1-carboxamide
CID 55533127
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide
CID 56578467
methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate
CID 146095874
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034995

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 37426155) is trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide is O=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21.
What is the InChIKey of trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is CIMKWUNYIUPVJC-DNQXCXABSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-26(29-17-20-9-11-21(12-10-20)18-30-16-14-28-19-30)23-6-2-3-7-24(23)27(33)31-15-13-22-5-1-4-8-25(22)31/h1,4-5,8-12,14,16,19,23-24H,2-3,6-7,13,15,17-18H2,(H,29,32)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 37426155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).