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

C29H46N6O — CID 54589812

IUPAC2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)Cn1cc(C[C@@]23CCN[C@@H]2Nc2ccccc23)nn1
InChIInChI=1S/C29H46N6O/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-30-27(36)23-35-22-24(33-34-35)21-29-18-20-31-28(29)32-26-17-14-13-16-25(26)29/h13-14,16-17,22,28,31-32H,2-12,15,18-21,23H2,1H3,(H,30,36)/t28-,29-/m1/s1
InChIKeyOGCIEVRVMIRXFE-FQLXRVMXSA-N
MW494.73 g/mol
LogP5.32
Rot. Bonds17

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

2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide (PubChem CID 54589812) 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[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide.

Molecular Properties

Compound Name2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide
PubChem CID54589812
Molecular FormulaC29H46N6O
Molecular Weight494.73 g/mol
Exact Mass494.37
IUPAC Name2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide
SMILESCCCCCCCCCCCCCCNC(=O)Cn1cc(C[C@@]23CCN[C@@H]2Nc2ccccc23)nn1
InChIInChI=1S/C29H46N6O/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-30-27(36)23-35-22-24(33-34-35)21-29-18-20-31-28(29)32-26-17-14-13-16-25(26)29/h13-14,16-17,22,28,31-32H,2-12,15,18-21,23H2,1H3,(H,30,36)/t28-,29-/m1/s1
InChIKeyOGCIEVRVMIRXFE-FQLXRVMXSA-N
XLogP5.32
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 55.32
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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Related Compounds

N-[2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]ethyl]-4-hexylbenzamide
CID 54589991
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
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
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
(4R)-N-methyl-4-{4-[1-methyl-1-({[(2-methylphenyl)amino]carbonyl}amino)ethyl]-1H-1,2,3-triazol-1-yl}-L-prolinamide
CID 56742355
(3aR,6R,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 53236948
(3aR,6R,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 68316912
1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 77477165
7-fluoro-N-[(3-methyltriazol-4-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 125143123
4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 131963217
(2S,4S)-2-{[4-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-1H-1,2,3-triazol-1-YL]methyl}-4-fluoro-N-propyltetrahydro-1H-pyrrole-1-carboxamide
CID 137901934
2-{[4-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-1H-1,2,3-triazol-1-YL]methyl}-4-fluoro-N~1~-isobutyl-1-pyrrolidinecarboxamide
CID 145869519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-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[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide (CID 54589812) is 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-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[2,3-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[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide is CCCCCCCCCCCCCCNC(=O)Cn1cc(C[C@@]23CCN[C@@H]2Nc2ccccc23)nn1.
What is the InChIKey of 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide?
The InChIKey is OGCIEVRVMIRXFE-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H46N6O/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-30-27(36)23-35-22-24(33-34-35)21-29-18-20-31-28(29)32-26-17-14-13-16-25(26)29/h13-14,16-17,22,28,31-32H,2-12,15,18-21,23H2,1H3,(H,30,36)/t28-,29-/m1/s1.
What are the key properties of 2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide?
2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide has a molecular weight of 494.73 g/mol, XLogP of 5.32, 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[2,3-b]indol-8b-yl]methyl]triazol-1-yl]-N-tetradecylacetamide is sourced from PubChem (CID 54589812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).