5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

C24H29BrN4O2 — CID 10413085

IUPAC5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIInChI=1S/C24H29BrN4O2/c1-31-23-7-3-2-6-22(23)29-14-12-28(13-15-29)11-5-4-10-26-24(30)21-17-18-16-19(25)8-9-20(18)27-21/h2-3,6-9,16-17,27H,4-5,10-15H2,1H3,(H,26,30)
InChIKeyPOFDQHAFICYDAQ-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.27
Rot. Bonds8

About 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide

5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 10413085) has the molecular formula C24H29BrN4O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
PubChem CID10413085
Molecular FormulaC24H29BrN4O2
Molecular Weight485.43 g/mol
Exact Mass484.15
IUPAC Name5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIInChI=1S/C24H29BrN4O2/c1-31-23-7-3-2-6-22(23)29-14-12-28(13-15-29)11-5-4-10-26-24(30)21-17-18-16-19(25)8-9-20(18)27-21/h2-3,6-9,16-17,27H,4-5,10-15H2,1H3,(H,26,30)
InChIKeyPOFDQHAFICYDAQ-UHFFFAOYSA-N
XLogP4.27
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide (CID 10413085) is 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3[nH]2)CC1.
What is the InChIKey of 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is POFDQHAFICYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O2/c1-31-23-7-3-2-6-22(23)29-14-12-28(13-15-29)11-5-4-10-26-24(30)21-17-18-16-19(25)8-9-20(18)27-21/h2-3,6-9,16-17,27H,4-5,10-15H2,1H3,(H,26,30).
What are the key properties of 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 485.43 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10413085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).