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

C28H36N6O — CID 54589991

IUPACN-[2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]ethyl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)NCCn2cc(C[C@@]34CCN[C@@H]3Nc3ccccc34)nn2)cc1
InChIInChI=1S/C28H36N6O/c1-2-3-4-5-8-21-11-13-22(14-12-21)26(35)29-17-18-34-20-23(32-33-34)19-28-15-16-30-27(28)31-25-10-7-6-9-24(25)28/h6-7,9-14,20,27,30-31H,2-5,8,15-19H2,1H3,(H,29,35)/t27-,28-/m1/s1
InChIKeyJKCNIIHZOWONGN-VSGBNLITSA-N
MW472.64 g/mol
LogP4.06
Rot. Bonds11

About 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

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 (PubChem CID 54589991) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]ethyl]-4-hexylbenzamide
PubChem CID54589991
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC NameN-[2-[4-[[(3aR,8bR)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]methyl]triazol-1-yl]ethyl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)NCCn2cc(C[C@@]34CCN[C@@H]3Nc3ccccc34)nn2)cc1
InChIInChI=1S/C28H36N6O/c1-2-3-4-5-8-21-11-13-22(14-12-21)26(35)29-17-18-34-20-23(32-33-34)19-28-15-16-30-27(28)31-25-10-7-6-9-24(25)28/h6-7,9-14,20,27,30-31H,2-5,8,15-19H2,1H3,(H,29,35)/t27-,28-/m1/s1
InChIKeyJKCNIIHZOWONGN-VSGBNLITSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(C(=O)NCCn2cc(C[C@@]34CCN[C@@H]3Nc3ccccc34)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is JKCNIIHZOWONGN-VSGBNLITSA-N. The full InChI is InChI=1S/C28H36N6O/c1-2-3-4-5-8-21-11-13-22(14-12-21)26(35)29-17-18-34-20-23(32-33-34)19-28-15-16-30-27(28)31-25-10-7-6-9-24(25)28/h6-7,9-14,20,27,30-31H,2-5,8,15-19H2,1H3,(H,29,35)/t27-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.64 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54589991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).