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

C29H36N6O3 — CID 42371895

IUPACmethyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(C3C4CC5CC(C4)CC3C5)C2)nn1
InChIInChI=1S/C29H36N6O3/c1-38-29(37)25-16-35(33-32-25)22-13-26(28(36)30-7-6-19-14-31-24-5-3-2-4-23(19)24)34(15-22)27-20-9-17-8-18(11-20)12-21(27)10-17/h2-5,14,16-18,20-22,26-27,31H,6-13,15H2,1H3,(H,30,36)/t17?,18?,20?,21?,22-,26-,27?/m0/s1
InChIKeyAINVSHVYIXYTCR-LSJYAWFPSA-N
MW516.65 g/mol
LogP3.35
Rot. Bonds7

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

methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42371895) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID42371895
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Namemethyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(C3C4CC5CC(C4)CC3C5)C2)nn1
InChIInChI=1S/C29H36N6O3/c1-38-29(37)25-16-35(33-32-25)22-13-26(28(36)30-7-6-19-14-31-24-5-3-2-4-23(19)24)34(15-22)27-20-9-17-8-18(11-20)12-21(27)10-17/h2-5,14,16-18,20-22,26-27,31H,6-13,15H2,1H3,(H,30,36)/t17?,18?,20?,21?,22-,26-,27?/m0/s1
InChIKeyAINVSHVYIXYTCR-LSJYAWFPSA-N
XLogP3.35
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 171129774
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
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2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 42371895) is methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(C3C4CC5CC(C4)CC3C5)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is AINVSHVYIXYTCR-LSJYAWFPSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-38-29(37)25-16-35(33-32-25)22-13-26(28(36)30-7-6-19-14-31-24-5-3-2-4-23(19)24)34(15-22)27-20-9-17-8-18(11-20)12-21(27)10-17/h2-5,14,16-18,20-22,26-27,31H,6-13,15H2,1H3,(H,30,36)/t17?,18?,20?,21?,22-,26-,27?/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-1-(2-adamantyl)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42371895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).