benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

C24H26N2O4 — CID 24776945

IUPACbenzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCCc1[nH]c2ccc(OC)cc2c1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26N2O4/c1-3-19-22(18-14-17(29-2)11-12-20(18)25-19)23(27)21-10-7-13-26(21)24(28)30-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,21,25H,3,7,10,13,15H2,1-2H3/t21-/m0/s1
InChIKeyRERAARAFMUZDGF-NRFANRHFSA-N
MW406.48 g/mol
LogP4.72
Rot. Bonds6

About benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 24776945) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID24776945
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namebenzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCCc1[nH]c2ccc(OC)cc2c1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26N2O4/c1-3-19-22(18-14-17(29-2)11-12-20(18)25-19)23(27)21-10-7-13-26(21)24(28)30-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,21,25H,3,7,10,13,15H2,1-2H3/t21-/m0/s1
InChIKeyRERAARAFMUZDGF-NRFANRHFSA-N
XLogP4.72
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S)-2-dimethoxyphosphorylcarbonylpyrrolidine-1-carboxylate
CID 165341202
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
benzyl (2S)-2-(1H-indole-6-carbonyl)pyrrolidine-1-carboxylate
CID 21304756
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 56979710
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate (CID 24776945) is benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate is CCc1[nH]c2ccc(OC)cc2c1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is RERAARAFMUZDGF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-19-22(18-14-17(29-2)11-12-20(18)25-19)23(27)21-10-7-13-26(21)24(28)30-15-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,21,25H,3,7,10,13,15H2,1-2H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 24776945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).