[5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C26H36BrNO3 — CID 11648843

IUPAC[5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C
InChIInChI=1S/C26H36BrNO3/c1-25(2)24(26(25,3)4)23(29)21-17-28(16-18-9-13-30-14-10-18)22-8-7-19(15-20(21)22)31-12-6-5-11-27/h7-8,15,17-18,24H,5-6,9-14,16H2,1-4H3
InChIKeyOGLYPVVVWXXRJW-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.49
Rot. Bonds9

About [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 11648843) has the molecular formula C26H36BrNO3 and a molecular weight of 490.48 g/mol. Its IUPAC name is [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID11648843
Molecular FormulaC26H36BrNO3
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name[5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C
InChIInChI=1S/C26H36BrNO3/c1-25(2)24(26(25,3)4)23(29)21-17-28(16-18-9-13-30-14-10-18)22-8-7-19(15-20(21)22)31-12-6-5-11-27/h7-8,15,17-18,24H,5-6,9-14,16H2,1-4H3
InChIKeyOGLYPVVVWXXRJW-UHFFFAOYSA-N
XLogP6.49
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 11648843) is [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C.
What is the InChIKey of [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is OGLYPVVVWXXRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrNO3/c1-25(2)24(26(25,3)4)23(29)21-17-28(16-18-9-13-30-14-10-18)22-8-7-19(15-20(21)22)31-12-6-5-11-27/h7-8,15,17-18,24H,5-6,9-14,16H2,1-4H3.
What are the key properties of [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 490.48 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromobutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 11648843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).