N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide

C23H21BrFN3OS — CID 23290508

IUPACN-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide
SMILESCN(CCc1c[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc(Br)cs1
InChIInChI=1S/C23H21BrFN3OS/c1-28(13-20-10-17(24)14-30-20)9-8-16-12-26-22-7-6-19(11-21(16)22)27-23(29)15-2-4-18(25)5-3-15/h2-7,10-12,14,26H,8-9,13H2,1H3,(H,27,29)
InChIKeyAVMBMUHAIFBGIY-UHFFFAOYSA-N
MW486.41 g/mol
LogP6.06
Rot. Bonds7

About N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide

N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide (PubChem CID 23290508) has the molecular formula C23H21BrFN3OS and a molecular weight of 486.41 g/mol. Its IUPAC name is N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide
PubChem CID23290508
Molecular FormulaC23H21BrFN3OS
Molecular Weight486.41 g/mol
Exact Mass485.06
IUPAC NameN-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide
SMILESCN(CCc1c[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc(Br)cs1
InChIInChI=1S/C23H21BrFN3OS/c1-28(13-20-10-17(24)14-30-20)9-8-16-12-26-22-7-6-19(11-21(16)22)27-23(29)15-2-4-18(25)5-3-15/h2-7,10-12,14,26H,8-9,13H2,1H3,(H,27,29)
InChIKeyAVMBMUHAIFBGIY-UHFFFAOYSA-N
XLogP6.06
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-5-yl]benzamide
CID 92761200
butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)
CID 44523496
2-[2-(5-fluoro-1H-indol-3-yl)ethyl-methylamino]ethanol
CID 169001087
N-[2-[5-(carbamoylamino)-1H-indol-3-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 14391162
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]thiourea
CID 19040763
N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46081785
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092
5-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 63116787
N-[(4-bromothiophen-2-yl)methyl]-2-(1H-indol-3-yl)acetamide
CID 47250258
2-[5-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 54378350
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113083594
4-fluoro-N-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 54306354

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide (CID 23290508) is N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide is CN(CCc1c[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc(Br)cs1.
What is the InChIKey of N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide?
The InChIKey is AVMBMUHAIFBGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3OS/c1-28(13-20-10-17(24)14-30-20)9-8-16-12-26-22-7-6-19(11-21(16)22)27-23(29)15-2-4-18(25)5-3-15/h2-7,10-12,14,26H,8-9,13H2,1H3,(H,27,29).
What are the key properties of N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide?
N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide has a molecular weight of 486.41 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]-1H-indol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 23290508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).