methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate

C29H32N6O4 — CID 171129774

IUPACmethyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(CC=Cc3ccccc3OC)C2)nn1
InChIInChI=1S/C29H32N6O4/c1-38-27-12-6-3-8-20(27)9-7-15-34-18-22(35-19-25(32-33-35)29(37)39-2)16-26(34)28(36)30-14-13-21-17-31-24-11-5-4-10-23(21)24/h3-12,17,19,22,26,31H,13-16,18H2,1-2H3,(H,30,36)/t22-,26-/m0/s1
InChIKeyOXKCYVPOQCMTHB-NVQXNPDNSA-N
MW528.61 g/mol
LogP3.24
Rot. Bonds10

About methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 171129774) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID171129774
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Namemethyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(CC=Cc3ccccc3OC)C2)nn1
InChIInChI=1S/C29H32N6O4/c1-38-27-12-6-3-8-20(27)9-7-15-34-18-22(35-19-25(32-33-35)29(37)39-2)16-26(34)28(36)30-14-13-21-17-31-24-11-5-4-10-23(21)24/h3-12,17,19,22,26,31H,13-16,18H2,1-2H3,(H,30,36)/t22-,26-/m0/s1
InChIKeyOXKCYVPOQCMTHB-NVQXNPDNSA-N
XLogP3.24
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42371895
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CID 56853041
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(2-methylbut-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940681
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CID 40884463
N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3719486
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 4796568
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
N-[2-(1H-indol-3-yl)ethyl]-N'-(2-methoxyphenyl)propanediamide
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 171129774) is methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(CC=Cc3ccccc3OC)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is OXKCYVPOQCMTHB-NVQXNPDNSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-38-27-12-6-3-8-20(27)9-7-15-34-18-22(35-19-25(32-33-35)29(37)39-2)16-26(34)28(36)30-14-13-21-17-31-24-11-5-4-10-23(21)24/h3-12,17,19,22,26,31H,13-16,18H2,1-2H3,(H,30,36)/t22-,26-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 171129774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).