1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide

C25H30N4O2 — CID 70106935

IUPAC1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)Cc3cccc(O)c3)n(CC)c2c1
InChIInChI=1S/C25H30N4O2/c1-2-28-21(15-18-8-9-19(25(26)27)16-23(18)28)11-10-20-6-4-12-29(20)24(31)14-17-5-3-7-22(30)13-17/h3,5,7-9,13,15-16,20,30H,2,4,6,10-12,14H2,1H3,(H3,26,27)/t20-/m0/s1
InChIKeyIUYBBFZAICCCJX-FQEVSTJZSA-N
MW418.54 g/mol
LogP3.82
Rot. Bonds7

About 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide

1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide (PubChem CID 70106935) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide.

Molecular Properties

Compound Name1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
PubChem CID70106935
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)Cc3cccc(O)c3)n(CC)c2c1
InChIInChI=1S/C25H30N4O2/c1-2-28-21(15-18-8-9-19(25(26)27)16-23(18)28)11-10-20-6-4-12-29(20)24(31)14-17-5-3-7-22(30)13-17/h3,5,7-9,13,15-16,20,30H,2,4,6,10-12,14H2,1H3,(H3,26,27)/t20-/m0/s1
InChIKeyIUYBBFZAICCCJX-FQEVSTJZSA-N
XLogP3.82
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(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
2-[2-[1-[1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 21251201
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
CID 20640465
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
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)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
CID 142633838
N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide
CID 70109025
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide?
The IUPAC name of 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide (CID 70106935) is 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide.
What is the SMILES notation for 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide?
The canonical SMILES for 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)Cc3cccc(O)c3)n(CC)c2c1.
What is the InChIKey of 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide?
The InChIKey is IUYBBFZAICCCJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-2-28-21(15-18-8-9-19(25(26)27)16-23(18)28)11-10-20-6-4-12-29(20)24(31)14-17-5-3-7-22(30)13-17/h3,5,7-9,13,15-16,20,30H,2,4,6,10-12,14H2,1H3,(H3,26,27)/t20-/m0/s1.
What are the key properties of 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide?
1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide has a molecular weight of 418.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide is sourced from PubChem (CID 70106935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).