2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide

C25H29ClN4O — CID 54280194

IUPAC2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)Cc3cccc(Cl)c3)n(CC)c2c1
InChIInChI=1S/C25H29ClN4O/c1-2-29-22(15-18-8-9-19(25(27)28)16-23(18)29)11-10-21-7-4-12-30(21)24(31)14-17-5-3-6-20(26)13-17/h3,5-6,8-9,13,15-16,21H,2,4,7,10-12,14H2,1H3,(H3,27,28)/t21-/m0/s1
InChIKeyRQGSOTGHZJKTAI-NRFANRHFSA-N
MW436.99 g/mol
LogP4.76
Rot. Bonds7

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

2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (PubChem CID 54280194) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.

Molecular Properties

Compound Name2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
PubChem CID54280194
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)Cc3cccc(Cl)c3)n(CC)c2c1
InChIInChI=1S/C25H29ClN4O/c1-2-29-22(15-18-8-9-19(25(27)28)16-23(18)29)11-10-21-7-4-12-30(21)24(31)14-17-5-3-6-20(26)13-17/h3,5-6,8-9,13,15-16,21H,2,4,7,10-12,14H2,1H3,(H3,27,28)/t21-/m0/s1
InChIKeyRQGSOTGHZJKTAI-NRFANRHFSA-N
XLogP4.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.76
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

1-ethyl-2-[2-[(2S)-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]ethyl]indole-6-carboximidamide
CID 70106935
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
N-[[1-ethyl-2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]indol-6-yl]methyl]nitrous amide
CID 70109025
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
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 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The IUPAC name of 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide (CID 54280194) is 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide.
What is the SMILES notation for 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The canonical SMILES for 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)Cc3cccc(Cl)c3)n(CC)c2c1.
What is the InChIKey of 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
The InChIKey is RQGSOTGHZJKTAI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-2-29-22(15-18-8-9-19(25(27)28)16-23(18)29)11-10-21-7-4-12-30(21)24(31)14-17-5-3-6-20(26)13-17/h3,5-6,8-9,13,15-16,21H,2,4,7,10-12,14H2,1H3,(H3,27,28)/t21-/m0/s1.
What are the key properties of 2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide?
2-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide has a molecular weight of 436.99 g/mol, XLogP of 4.76, 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-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide is sourced from PubChem (CID 54280194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).