2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid

C27H36N4O4 — CID 70109387

IUPAC2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CC(OC)CN1C(=O)N1CCCC1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C27H36N4O4/c1-4-23(26(32)33)25-15-22(35-3)17-31(25)27(34)30-12-6-7-20(30)10-11-21-14-19-9-8-18(16-28)13-24(19)29(21)5-2/h8-9,13-14,20,22-23,25H,4-7,10-12,15,17H2,1-3H3,(H,32,33)
InChIKeyYHXQMLMNTYEROS-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.25
Rot. Bonds8

About 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid

2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid (PubChem CID 70109387) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid
PubChem CID70109387
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CC(OC)CN1C(=O)N1CCCC1CCc1cc2ccc(C#N)cc2n1CC
InChIInChI=1S/C27H36N4O4/c1-4-23(26(32)33)25-15-22(35-3)17-31(25)27(34)30-12-6-7-20(30)10-11-21-14-19-9-8-18(16-28)13-24(19)29(21)5-2/h8-9,13-14,20,22-23,25H,4-7,10-12,15,17H2,1-3H3,(H,32,33)
InChIKeyYHXQMLMNTYEROS-UHFFFAOYSA-N
XLogP4.25
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-[(2S)-1-(2-cyclopentylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 20640434
butyl (2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 142674548
2-[2-[1-(2-cyclopentyl-2-phenylacetyl)pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 70108714
2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carboxylic acid
CID 21251413
ethyl 2-[(2R)-2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]hexanoate
CID 70108452
2-[2-[(2S)-1-[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carbonitrile
CID 11281981
ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate
CID 70110063
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
1-ethyl-2-[2-[(2S)-1-[2-[(3S)-3-[ethyl(prop-2-enyl)amino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
CID 142642479
2-[2-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]ethyl]-1-methylindole-6-carbonitrile
CID 21251599

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid?
The IUPAC name of 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid (CID 70109387) is 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid is CCC(C(=O)O)C1CC(OC)CN1C(=O)N1CCCC1CCc1cc2ccc(C#N)cc2n1CC.
What is the InChIKey of 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid?
The InChIKey is YHXQMLMNTYEROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-23(26(32)33)25-15-22(35-3)17-31(25)27(34)30-12-6-7-20(30)10-11-21-14-19-9-8-18(16-28)13-24(19)29(21)5-2/h8-9,13-14,20,22-23,25H,4-7,10-12,15,17H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid?
2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]-4-methoxypyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 70109387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).