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

C29H38N6O — CID 155543150

IUPAC3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-heptylphenyl)propanamide
SMILESCCCCCCCc1ccc(NC(=O)CCn2cc(C[C@@]34CNC[C@@H]3Nc3ccccc34)nn2)cc1
InChIInChI=1S/C29H38N6O/c1-2-3-4-5-6-9-22-12-14-23(15-13-22)31-28(36)16-17-35-20-24(33-34-35)18-29-21-30-19-27(29)32-26-11-8-7-10-25(26)29/h7-8,10-15,20,27,30,32H,2-6,9,16-19,21H2,1H3,(H,31,36)/t27-,29-/m0/s1
InChIKeyQNPOOIDNGZDFBD-YTMVLYRLSA-N
MW486.66 g/mol
LogP4.70
Rot. Bonds12

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

3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-heptylphenyl)propanamide (PubChem CID 155543150) has the molecular formula C29H38N6O and a molecular weight of 486.66 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-heptylphenyl)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-heptylphenyl)propanamide
PubChem CID155543150
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-heptylphenyl)propanamide
SMILESCCCCCCCc1ccc(NC(=O)CCn2cc(C[C@@]34CNC[C@@H]3Nc3ccccc34)nn2)cc1
InChIInChI=1S/C29H38N6O/c1-2-3-4-5-6-9-22-12-14-23(15-13-22)31-28(36)16-17-35-20-24(33-34-35)18-29-21-30-19-27(29)32-26-11-8-7-10-25(26)29/h7-8,10-15,20,27,30,32H,2-6,9,16-19,21H2,1H3,(H,31,36)/t27-,29-/m0/s1
InChIKeyQNPOOIDNGZDFBD-YTMVLYRLSA-N
XLogP4.70
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-heptylphenyl)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-heptylphenyl)propanamide (CID 155543150) is 3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-heptylphenyl)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-heptylphenyl)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-heptylphenyl)propanamide is CCCCCCCc1ccc(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-heptylphenyl)propanamide?
The InChIKey is QNPOOIDNGZDFBD-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H38N6O/c1-2-3-4-5-6-9-22-12-14-23(15-13-22)31-28(36)16-17-35-20-24(33-34-35)18-29-21-30-19-27(29)32-26-11-8-7-10-25(26)29/h7-8,10-15,20,27,30,32H,2-6,9,16-19,21H2,1H3,(H,31,36)/t27-,29-/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-heptylphenyl)propanamide?
3-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-(4-heptylphenyl)propanamide has a molecular weight of 486.66 g/mol, XLogP of 4.70, 12 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-heptylphenyl)propanamide is sourced from PubChem (CID 155543150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).