2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

C30H38N4O — CID 21251575

IUPAC2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C(c3ccccc3)C3CCCC3)n(CC)c2c1
InChIInChI=1S/C30H38N4O/c1-2-33-26(19-23-14-15-24(29(31)32)20-27(23)33)17-16-25-13-8-18-34(25)30(35)28(22-11-6-7-12-22)21-9-4-3-5-10-21/h3-5,9-10,14-15,19-20,22,25,28H,2,6-8,11-13,16-18H2,1H3,(H3,31,32)
InChIKeyXDNJNHRBFUVIQV-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.84
Rot. Bonds8

About 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (PubChem CID 21251575) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.

Molecular Properties

Compound Name2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
PubChem CID21251575
Molecular FormulaC30H38N4O
Molecular Weight470.66 g/mol
Exact Mass470.30
IUPAC Name2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C(c3ccccc3)C3CCCC3)n(CC)c2c1
InChIInChI=1S/C30H38N4O/c1-2-33-26(19-23-14-15-24(29(31)32)20-27(23)33)17-16-25-13-8-18-34(25)30(35)28(22-11-6-7-12-22)21-9-4-3-5-10-21/h3-5,9-10,14-15,19-20,22,25,28H,2,6-8,11-13,16-18H2,1H3,(H3,31,32)
InChIKeyXDNJNHRBFUVIQV-UHFFFAOYSA-N
XLogP5.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.84
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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Related Compounds

2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 70108714
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 70106935
2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 54280194
ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 21251235
2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251201
ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 21251388
6-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-ethylhexanoic acid
CID 70107159
ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate
CID 139888061
ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate
CID 142633808
ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 70108120
ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
CID 142633838

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The IUPAC name of 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (CID 21251575) is 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.
What is the SMILES notation for 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The canonical SMILES for 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C(c3ccccc3)C3CCCC3)n(CC)c2c1.
What is the InChIKey of 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The InChIKey is XDNJNHRBFUVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O/c1-2-33-26(19-23-14-15-24(29(31)32)20-27(23)33)17-16-25-13-8-18-34(25)30(35)28(22-11-6-7-12-22)21-9-4-3-5-10-21/h3-5,9-10,14-15,19-20,22,25,28H,2,6-8,11-13,16-18H2,1H3,(H3,31,32).
What are the key properties of 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide has a molecular weight of 470.66 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is sourced from PubChem (CID 21251575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).