3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide

C28H36N6O — CID 155545900

IUPAC3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide
SMILESCCCCCCc1ccc(NC(=O)CCn2cc(C[C@@]34CNC[C@@H]3Nc3ccccc34)nn2)cc1
InChIInChI=1S/C28H36N6O/c1-2-3-4-5-8-21-11-13-22(14-12-21)30-27(35)15-16-34-19-23(32-33-34)17-28-20-29-18-26(28)31-25-10-7-6-9-24(25)28/h6-7,9-14,19,26,29,31H,2-5,8,15-18,20H2,1H3,(H,30,35)/t26-,28-/m0/s1
InChIKeyNJJNNSOHAMRRHV-XCZPVHLTSA-N
MW472.64 g/mol
LogP4.31
Rot. Bonds11

About 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide

3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide (PubChem CID 155545900) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide
PubChem CID155545900
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide
SMILESCCCCCCc1ccc(NC(=O)CCn2cc(C[C@@]34CNC[C@@H]3Nc3ccccc34)nn2)cc1
InChIInChI=1S/C28H36N6O/c1-2-3-4-5-8-21-11-13-22(14-12-21)30-27(35)15-16-34-19-23(32-33-34)17-28-20-29-18-26(28)31-25-10-7-6-9-24(25)28/h6-7,9-14,19,26,29,31H,2-5,8,15-18,20H2,1H3,(H,30,35)/t26-,28-/m0/s1
InChIKeyNJJNNSOHAMRRHV-XCZPVHLTSA-N
XLogP4.31
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide?
The IUPAC name of 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide (CID 155545900) is 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide.
What is the SMILES notation for 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide?
The canonical SMILES for 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide is CCCCCCc1ccc(NC(=O)CCn2cc(C[C@@]34CNC[C@@H]3Nc3ccccc34)nn2)cc1.
What is the InChIKey of 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide?
The InChIKey is NJJNNSOHAMRRHV-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H36N6O/c1-2-3-4-5-8-21-11-13-22(14-12-21)30-27(35)15-16-34-19-23(32-33-34)17-28-20-29-18-26(28)31-25-10-7-6-9-24(25)28/h6-7,9-14,19,26,29,31H,2-5,8,15-18,20H2,1H3,(H,30,35)/t26-,28-/m0/s1.
What are the key properties of 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide?
3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide has a molecular weight of 472.64 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-hexylphenyl)propanamide is sourced from PubChem (CID 155545900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).