3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C25H29N7 — CID 18665175

IUPAC3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1cncc(CN2C[C@H]3CN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)C[C@H]3C2)c1
InChIInChI=1S/C25H29N7/c1-3-19(10-26-7-1)12-31-15-21-13-30(14-22(21)16-31)8-2-4-20-11-27-25-6-5-23(9-24(20)25)32-17-28-29-18-32/h1,3,5-7,9-11,17-18,21-22,27H,2,4,8,12-16H2/t21-,22+
InChIKeyZERDXCGADHHPTB-SZPZYZBQSA-N
MW427.56 g/mol
LogP3.14
Rot. Bonds7

About 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 18665175) has the molecular formula C25H29N7 and a molecular weight of 427.56 g/mol. Its IUPAC name is 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID18665175
Molecular FormulaC25H29N7
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC Name3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1cncc(CN2C[C@H]3CN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)C[C@H]3C2)c1
InChIInChI=1S/C25H29N7/c1-3-19(10-26-7-1)12-31-15-21-13-30(14-22(21)16-31)8-2-4-20-11-27-25-6-5-23(9-24(20)25)32-17-28-29-18-32/h1,3,5-7,9-11,17-18,21-22,27H,2,4,8,12-16H2/t21-,22+
InChIKeyZERDXCGADHHPTB-SZPZYZBQSA-N
XLogP3.14
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole with MolForge

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Related Compounds

3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579
3-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10644750
3-[2-[(3R)-2-methoxy-3-pyridin-3-ylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 150179511
3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol
CID 70104878
N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine
CID 11625498
4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile
CID 18975330
(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-(furan-3-ylmethyl)-N-methyl-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
CID 10645715
4-[[methyl(2-methylpropyl)amino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 10477461
4-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]morpholine
CID 19426661
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
CID 69101528

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 18665175) is 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1cncc(CN2C[C@H]3CN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)C[C@H]3C2)c1.
What is the InChIKey of 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is ZERDXCGADHHPTB-SZPZYZBQSA-N. The full InChI is InChI=1S/C25H29N7/c1-3-19(10-26-7-1)12-31-15-21-13-30(14-22(21)16-31)8-2-4-20-11-27-25-6-5-23(9-24(20)25)32-17-28-29-18-32/h1,3,5-7,9-11,17-18,21-22,27H,2,4,8,12-16H2/t21-,22+.
What are the key properties of 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 427.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 18665175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).