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

C29H46N6O — CID 155517873

IUPAC2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)Cn1cc(C[C@@]23CNC[C@@H]2Nc2ccccc23)nn1
InChIInChI=1S/C29H46N6O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-31-28(36)22-35-21-24(33-34-35)19-29-23-30-20-27(29)32-26-17-14-13-16-25(26)29/h13-14,16-17,21,27,30,32H,2-12,15,18-20,22-23H2,1H3,(H,31,36)/t27-,29-/m0/s1
InChIKeyFQUYCNHJDMQDDZ-YTMVLYRLSA-N
MW494.73 g/mol
LogP4.97
Rot. Bonds17

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

2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide (PubChem CID 155517873) has the molecular formula C29H46N6O and a molecular weight of 494.73 g/mol. Its IUPAC name is 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide.

Molecular Properties

Compound Name2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide
PubChem CID155517873
Molecular FormulaC29H46N6O
Molecular Weight494.73 g/mol
Exact Mass494.37
IUPAC Name2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)Cn1cc(C[C@@]23CNC[C@@H]2Nc2ccccc23)nn1
InChIInChI=1S/C29H46N6O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-31-28(36)22-35-21-24(33-34-35)19-29-23-30-20-27(29)32-26-17-14-13-16-25(26)29/h13-14,16-17,21,27,30,32H,2-12,15,18-20,22-23H2,1H3,(H,31,36)/t27-,29-/m0/s1
InChIKeyFQUYCNHJDMQDDZ-YTMVLYRLSA-N
XLogP4.97
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.73
LogP ≤ 54.97
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 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide?
The IUPAC name of 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide (CID 155517873) is 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide.
What is the SMILES notation for 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide?
The canonical SMILES for 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide is CCCCCCCCCCCCCCNC(=O)Cn1cc(C[C@@]23CNC[C@@H]2Nc2ccccc23)nn1.
What is the InChIKey of 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide?
The InChIKey is FQUYCNHJDMQDDZ-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H46N6O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-31-28(36)22-35-21-24(33-34-35)19-29-23-30-20-27(29)32-26-17-14-13-16-25(26)29/h13-14,16-17,21,27,30,32H,2-12,15,18-20,22-23H2,1H3,(H,31,36)/t27-,29-/m0/s1.
What are the key properties of 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide?
2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide has a molecular weight of 494.73 g/mol, XLogP of 4.97, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide is sourced from PubChem (CID 155517873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).