2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

C25H36N4O — CID 20640420

IUPAC2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CC3CCCCC3)n(CC)c2c1
InChIInChI=1S/C25H36N4O/c1-2-28-22(16-19-10-11-20(25(26)27)17-23(19)28)13-12-21-9-6-14-29(21)24(30)15-18-7-4-3-5-8-18/h10-11,16-18,21H,2-9,12-15H2,1H3,(H3,26,27)/t21-/m0/s1
InChIKeyXITHEEQBLGHODC-NRFANRHFSA-N
MW408.59 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (PubChem CID 20640420) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.

Molecular Properties

Compound Name2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
PubChem CID20640420
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CC3CCCCC3)n(CC)c2c1
InChIInChI=1S/C25H36N4O/c1-2-28-22(16-19-10-11-20(25(26)27)17-23(19)28)13-12-21-9-6-14-29(21)24(30)15-18-7-4-3-5-8-18/h10-11,16-18,21H,2-9,12-15H2,1H3,(H3,26,27)/t21-/m0/s1
InChIKeyXITHEEQBLGHODC-NRFANRHFSA-N
XLogP4.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The IUPAC name of 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (CID 20640420) is 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.
What is the SMILES notation for 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The canonical SMILES for 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CC3CCCCC3)n(CC)c2c1.
What is the InChIKey of 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The InChIKey is XITHEEQBLGHODC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N4O/c1-2-28-22(16-19-10-11-20(25(26)27)17-23(19)28)13-12-21-9-6-14-29(21)24(30)15-18-7-4-3-5-8-18/h10-11,16-18,21H,2-9,12-15H2,1H3,(H3,26,27)/t21-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide has a molecular weight of 408.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is sourced from PubChem (CID 20640420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).