ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate

C30H42N4O3 — CID 70108452

IUPACethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate
SMILESCCCCC(C(=O)OCC)N1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C30H42N4O3/c1-4-7-11-27(30(36)37-6-3)34-18-9-12-26(34)29(35)33-17-8-10-24(33)15-16-25-20-23-14-13-22(21-31)19-28(23)32(25)5-2/h13-14,19-20,24,26-27H,4-12,15-18H2,1-3H3/t24-,26+,27?/m0/s1
InChIKeyKCIHFBIISUSUJM-YABLSAKWSA-N
MW506.69 g/mol
LogP5.04
Rot. Bonds11

About ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate

ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate (PubChem CID 70108452) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate
PubChem CID70108452
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Nameethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate
SMILESCCCCC(C(=O)OCC)N1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C30H42N4O3/c1-4-7-11-27(30(36)37-6-3)34-18-9-12-26(34)29(35)33-17-8-10-24(33)15-16-25-20-23-14-13-22(21-31)19-28(23)32(25)5-2/h13-14,19-20,24,26-27H,4-12,15-18H2,1-3H3/t24-,26+,27?/m0/s1
InChIKeyKCIHFBIISUSUJM-YABLSAKWSA-N
XLogP5.04
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 142674548
ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate
CID 70110063
2-[2-[(2S)-1-(2-cyclopentylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 20640434
tert-butyl 3-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 70107256
tert-butyl N-[2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 20640468
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 70108714
ethyl 2-[(2R,4R)-1-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]acetate
CID 70106527
2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid
CID 70109387
2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 11281981
2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carboxylic acid
CID 21251413
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 3-amino-4-[2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 21251235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate?
The IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate (CID 70108452) is ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate.
What is the SMILES notation for ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate?
The canonical SMILES for ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate is CCCCC(C(=O)OCC)N1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CC.
What is the InChIKey of ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate?
The InChIKey is KCIHFBIISUSUJM-YABLSAKWSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-4-7-11-27(30(36)37-6-3)34-18-9-12-26(34)29(35)33-17-8-10-24(33)15-16-25-20-23-14-13-22(21-31)19-28(23)32(25)5-2/h13-14,19-20,24,26-27H,4-12,15-18H2,1-3H3/t24-,26+,27?/m0/s1.
What are the key properties of ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate?
ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate has a molecular weight of 506.69 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 70108452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).