3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide

C26H24BrN3O2 — CID 59173236

IUPAC3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(=O)NCCc3c(C)[nH]c4c(Br)cccc34)cc2)c1
InChIInChI=1S/C26H24BrN3O2/c1-16-21(22-7-4-8-23(27)24(22)30-16)13-14-29-26(32)18-11-9-17(10-12-18)19-5-3-6-20(15-19)25(31)28-2/h3-12,15,30H,13-14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyJUNHITOEWNYIBD-UHFFFAOYSA-N
MW490.40 g/mol
LogP5.24
Rot. Bonds6

About 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide

3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide (PubChem CID 59173236) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide
PubChem CID59173236
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC Name3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(=O)NCCc3c(C)[nH]c4c(Br)cccc34)cc2)c1
InChIInChI=1S/C26H24BrN3O2/c1-16-21(22-7-4-8-23(27)24(22)30-16)13-14-29-26(32)18-11-9-17(10-12-18)19-5-3-6-20(15-19)25(31)28-2/h3-12,15,30H,13-14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyJUNHITOEWNYIBD-UHFFFAOYSA-N
XLogP5.24
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(7-bromo-2-methyl-1H-indol-3-yl)-N-methylethanamine
CID 82501777
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CID 89102295
N-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethyl]-5-chloro-1H-indole-2-carboxamide
CID 59173231
4-(7-bromo-2-methyl-1H-indol-3-yl)butan-2-one
CID 82502192
N-[2-(2,7-dimethyl-1H-indol-3-yl)ethyl]-4-phenoxybenzamide
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4-(1H-imidazol-5-yl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 155128767
3-[4-(hydroxymethyl)phenyl]-N-methylbenzamide
CID 172740220
4-[4-[2-(2,7-dimethyl-1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]-N-methylbenzamide
CID 25159980
4-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776348
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[4-[(1R)-1-hydroxyethyl]phenyl]benzamide
CID 126440416
4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086005

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide (CID 59173236) is 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(C(=O)NCCc3c(C)[nH]c4c(Br)cccc34)cc2)c1.
What is the InChIKey of 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide?
The InChIKey is JUNHITOEWNYIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-16-21(22-7-4-8-23(27)24(22)30-16)13-14-29-26(32)18-11-9-17(10-12-18)19-5-3-6-20(15-19)25(31)28-2/h3-12,15,30H,13-14H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide?
3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide has a molecular weight of 490.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 59173236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).