tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C29H38N4O5 — CID 21251432

IUPACtert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1(CCC2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)C=c2ccc(C#N)cc2=N1
InChIInChI=1S/C29H38N4O5/c1-5-37-25(34)18-29(17-21-11-10-20(19-30)16-23(21)31-29)13-12-22-8-6-14-32(22)26(35)24-9-7-15-33(24)27(36)38-28(2,3)4/h10-11,16-17,22,24H,5-9,12-15,18H2,1-4H3
InChIKeyNDUIVYRFJGWYSN-UHFFFAOYSA-N
MW522.65 g/mol
LogP2.83
Rot. Bonds7

About tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 21251432) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID21251432
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Nametert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC1(CCC2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)C=c2ccc(C#N)cc2=N1
InChIInChI=1S/C29H38N4O5/c1-5-37-25(34)18-29(17-21-11-10-20(19-30)16-23(21)31-29)13-12-22-8-6-14-32(22)26(35)24-9-7-15-33(24)27(36)38-28(2,3)4/h10-11,16-17,22,24H,5-9,12-15,18H2,1-4H3
InChIKeyNDUIVYRFJGWYSN-UHFFFAOYSA-N
XLogP2.83
TPSA112.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161
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 (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 157127784
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 167881567
tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 71631560
ethyl 2-[2-[(2S)-2-[2-(6-cyano-1-ethylindol-2-yl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]acetate
CID 70110063
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
ethyl 2-[(2R)-2-[(2S)-2-[2-(5-cyano-1-benzofuran-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetate
CID 70093958
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 21251432) is tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CCOC(=O)CC1(CCC2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)C=c2ccc(C#N)cc2=N1.
What is the InChIKey of tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is NDUIVYRFJGWYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-5-37-25(34)18-29(17-21-11-10-20(19-30)16-23(21)31-29)13-12-22-8-6-14-32(22)26(35)24-9-7-15-33(24)27(36)38-28(2,3)4/h10-11,16-17,22,24H,5-9,12-15,18H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[6-cyano-2-(2-ethoxy-2-oxoethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21251432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).