N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide

C25H31N5O — CID 170113162

IUPACN-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc(/N=N/C)cc2)C1
InChIInChI=1S/C25H31N5O/c1-3-30(25(31)24-15-19-7-4-5-10-23(19)28-24)22-9-6-8-21(16-22)27-17-18-11-13-20(14-12-18)29-26-2/h4-5,7,10-15,21-22,27-28H,3,6,8-9,16-17H2,1-2H3/b29-26+/t21-,22+/m1/s1
InChIKeyWJRWUYSTOXDFRJ-IZMBKAGZSA-N
MW417.56 g/mol
LogP5.44
Rot. Bonds7

About N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide

N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 170113162) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID170113162
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc(/N=N/C)cc2)C1
InChIInChI=1S/C25H31N5O/c1-3-30(25(31)24-15-19-7-4-5-10-23(19)28-24)22-9-6-8-21(16-22)27-17-18-11-13-20(14-12-18)29-26-2/h4-5,7,10-15,21-22,27-28H,3,6,8-9,16-17H2,1-2H3/b29-26+/t21-,22+/m1/s1
InChIKeyWJRWUYSTOXDFRJ-IZMBKAGZSA-N
XLogP5.44
TPSA72.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171020
N-[(3R)-3-(benzylamino)cyclohexyl]-N-ethyl-1H-indole-2-carboxamide;N-[(3R)-3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 161347630
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170990
N-[(5S)-5-(benzylamino)oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171025
N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155076800
N-ethyl-N-[(1S,3R)-3-[[3-(4-ethynylbenzoyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135156924
N-[(3R)-3-(pyridin-4-ylmethylamino)cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 155076723
N-[(1S,3S)-3-(pyridin-4-ylmethylamino)cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 155076718
tert-butyl N-[(1R,3S)-3-[ethyl(1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
CID 135170778

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide (CID 170113162) is N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide is CCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCC[C@@H](NCc2ccc(/N=N/C)cc2)C1.
What is the InChIKey of N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is WJRWUYSTOXDFRJ-IZMBKAGZSA-N. The full InChI is InChI=1S/C25H31N5O/c1-3-30(25(31)24-15-19-7-4-5-10-23(19)28-24)22-9-6-8-21(16-22)27-17-18-11-13-20(14-12-18)29-26-2/h4-5,7,10-15,21-22,27-28H,3,6,8-9,16-17H2,1-2H3/b29-26+/t21-,22+/m1/s1.
What are the key properties of N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide?
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 170113162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).