2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

C26H38N6O2 — CID 21251201

IUPAC2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C3CCCN3C(=O)CCCN)n(CC)c2c1
InChIInChI=1S/C26H38N6O2/c1-2-30-21(16-18-9-10-19(25(28)29)17-23(18)30)12-11-20-6-4-14-31(20)26(34)22-7-5-15-32(22)24(33)8-3-13-27/h9-10,16-17,20,22H,2-8,11-15,27H2,1H3,(H3,28,29)
InChIKeyIOXCXEHTXPBXMC-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.60
Rot. Bonds9

About 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (PubChem CID 21251201) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.

Molecular Properties

Compound Name2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
PubChem CID21251201
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C3CCCN3C(=O)CCCN)n(CC)c2c1
InChIInChI=1S/C26H38N6O2/c1-2-30-21(16-18-9-10-19(25(28)29)17-23(18)30)12-11-20-6-4-14-31(20)26(34)22-7-5-15-32(22)24(33)8-3-13-27/h9-10,16-17,20,22H,2-8,11-15,27H2,1H3,(H3,28,29)
InChIKeyIOXCXEHTXPBXMC-UHFFFAOYSA-N
XLogP2.60
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 21251235
ethyl 2-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 21251388
ethyl 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 70108120
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
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 (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 (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
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate
CID 142633827
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
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251575

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The IUPAC name of 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (CID 21251201) is 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.
What is the SMILES notation for 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The canonical SMILES for 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CCC3CCCN3C(=O)C3CCCN3C(=O)CCCN)n(CC)c2c1.
What is the InChIKey of 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The InChIKey is IOXCXEHTXPBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-2-30-21(16-18-9-10-19(25(28)29)17-23(18)30)12-11-20-6-4-14-31(20)26(34)22-7-5-15-32(22)24(33)8-3-13-27/h9-10,16-17,20,22H,2-8,11-15,27H2,1H3,(H3,28,29).
What are the key properties of 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide has a molecular weight of 466.63 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is sourced from PubChem (CID 21251201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).