2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide

C21H30BrN3O2 — CID 10789037

IUPAC2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide
SMILESCCCCN1CCC(CNC(=O)c2c(OCCBr)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H30BrN3O2/c1-2-3-11-25-12-8-16(9-13-25)15-23-20(26)19-17-6-4-5-7-18(17)24-21(19)27-14-10-22/h4-7,16,24H,2-3,8-15H2,1H3,(H,23,26)
InChIKeyHMIUSVYYVVYEKZ-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.18
Rot. Bonds9

About 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide

2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide (PubChem CID 10789037) has the molecular formula C21H30BrN3O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide
PubChem CID10789037
Molecular FormulaC21H30BrN3O2
Molecular Weight436.39 g/mol
Exact Mass435.15
IUPAC Name2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide
SMILESCCCCN1CCC(CNC(=O)c2c(OCCBr)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H30BrN3O2/c1-2-3-11-25-12-8-16(9-13-25)15-23-20(26)19-17-6-4-5-7-18(17)24-21(19)27-14-10-22/h4-7,16,24H,2-3,8-15H2,1H3,(H,23,26)
InChIKeyHMIUSVYYVVYEKZ-UHFFFAOYSA-N
XLogP4.18
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide?
The IUPAC name of 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide (CID 10789037) is 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide?
The canonical SMILES for 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide is CCCCN1CCC(CNC(=O)c2c(OCCBr)[nH]c3ccccc23)CC1.
What is the InChIKey of 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide?
The InChIKey is HMIUSVYYVVYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O2/c1-2-3-11-25-12-8-16(9-13-25)15-23-20(26)19-17-6-4-5-7-18(17)24-21(19)27-14-10-22/h4-7,16,24H,2-3,8-15H2,1H3,(H,23,26).
What are the key properties of 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide?
2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide has a molecular weight of 436.39 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-N-[(1-butylpiperidin-4-yl)methyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 10789037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).