(3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone

C22H31BrN2O3 — CID 70848312

IUPAC(3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
SMILESCCCCOc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)c(Br)c2c1
InChIInChI=1S/C22H31BrN2O3/c1-4-5-12-28-16-6-7-18-17(13-16)19(23)20(24-18)21(26)25-10-8-15(9-11-25)14-22(2,3)27/h6-7,13,15,24,27H,4-5,8-12,14H2,1-3H3
InChIKeyMFEKNDNWSJZXCS-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.12
Rot. Bonds7

About (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone

(3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 70848312) has the molecular formula C22H31BrN2O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
PubChem CID70848312
Molecular FormulaC22H31BrN2O3
Molecular Weight451.41 g/mol
Exact Mass450.15
IUPAC Name(3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
SMILESCCCCOc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)c(Br)c2c1
InChIInChI=1S/C22H31BrN2O3/c1-4-5-12-28-16-6-7-18-17(13-16)19(23)20(24-18)21(26)25-10-8-15(9-11-25)14-22(2,3)27/h6-7,13,15,24,27H,4-5,8-12,14H2,1-3H3
InChIKeyMFEKNDNWSJZXCS-UHFFFAOYSA-N
XLogP5.12
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(3,5-dimethyl-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 25210768
[6-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 46909908
(5-amino-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 59529905
tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 10580633
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(4,6-dimethoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 70848115
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
1-(4-heptoxybenzoyl)piperidine-4-carbohydrazide
CID 54794046
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 70848758
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone (CID 70848312) is (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone is CCCCOc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)c(Br)c2c1.
What is the InChIKey of (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is MFEKNDNWSJZXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O3/c1-4-5-12-28-16-6-7-18-17(13-16)19(23)20(24-18)21(26)25-10-8-15(9-11-25)14-22(2,3)27/h6-7,13,15,24,27H,4-5,8-12,14H2,1-3H3.
What are the key properties of (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
(3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 451.41 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-butoxy-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70848312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).