3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole

C26H29N5 — CID 10476740

IUPAC3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole
SMILESCN1[C@@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C26H29N5/c1-29-23(12-21-16-30(17-26(21)29)15-19-5-3-2-4-6-19)11-20-14-28-25-8-7-22(13-24(20)25)31-10-9-27-18-31/h2-10,13-14,18,21,23,26,28H,11-12,15-17H2,1H3/t21-,23+,26+/m1/s1
InChIKeyNYNSVPFVHILFCW-JJTGBXKASA-N
MW411.55 g/mol
LogP4.10
Rot. Bonds5

About 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole

3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole (PubChem CID 10476740) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole.

Molecular Properties

Compound Name3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole
PubChem CID10476740
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole
SMILESCN1[C@@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C26H29N5/c1-29-23(12-21-16-30(17-26(21)29)15-19-5-3-2-4-6-19)11-20-14-28-25-8-7-22(13-24(20)25)31-10-9-27-18-31/h2-10,13-14,18,21,23,26,28H,11-12,15-17H2,1H3/t21-,23+,26+/m1/s1
InChIKeyNYNSVPFVHILFCW-JJTGBXKASA-N
XLogP4.10
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole?
The IUPAC name of 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole (CID 10476740) is 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole.
What is the SMILES notation for 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole?
The canonical SMILES for 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole is CN1[C@@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole?
The InChIKey is NYNSVPFVHILFCW-JJTGBXKASA-N. The full InChI is InChI=1S/C26H29N5/c1-29-23(12-21-16-30(17-26(21)29)15-19-5-3-2-4-6-19)11-20-14-28-25-8-7-22(13-24(20)25)31-10-9-27-18-31/h2-10,13-14,18,21,23,26,28H,11-12,15-17H2,1H3/t21-,23+,26+/m1/s1.
What are the key properties of 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole?
3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole has a molecular weight of 411.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3aR,6aR)-5-benzyl-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-yl]methyl]-5-imidazol-1-yl-1H-indole is sourced from PubChem (CID 10476740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).