methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C20H24N6O2 — CID 57301007

IUPACmethyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1CC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2C1
InChIInChI=1S/C20H24N6O2/c1-28-20(27)25-10-15-5-7-24(19(15)11-25)6-4-14-9-21-18-3-2-16(8-17(14)18)26-12-22-23-13-26/h2-3,8-9,12-13,15,19,21H,4-7,10-11H2,1H3
InChIKeyRVDYSQICBVYGOZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.06
Rot. Bonds4

About methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 57301007) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID57301007
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Namemethyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1CC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2C1
InChIInChI=1S/C20H24N6O2/c1-28-20(27)25-10-15-5-7-24(19(15)11-25)6-4-14-9-21-18-3-2-16(8-17(14)18)26-12-22-23-13-26/h2-3,8-9,12-13,15,19,21H,4-7,10-11H2,1H3
InChIKeyRVDYSQICBVYGOZ-UHFFFAOYSA-N
XLogP2.06
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

3-[2-[(3R)-2-methoxy-3-pyridin-3-ylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 150179511
3-ethyl-5-(1,2,4-triazol-4-yl)-1H-indole
CID 57263001
(3R)-N-benzyl-N-methyl-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 10621020
N-benzyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
CID 10386282
N-[4-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-2-yl]methyl]phenyl]acetamide
CID 18975309
4-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]morpholine
CID 19426661
2-[[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 22125681
3-[2-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10834908
3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10787240
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579
methyl 2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 10837583
methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 67655103

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 57301007) is methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is COC(=O)N1CC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2C1.
What is the InChIKey of methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is RVDYSQICBVYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-28-20(27)25-10-15-5-7-24(19(15)11-25)6-4-14-9-21-18-3-2-16(8-17(14)18)26-12-22-23-13-26/h2-3,8-9,12-13,15,19,21H,4-7,10-11H2,1H3.
What are the key properties of methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 57301007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).