4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide

C18H16BrClN2O — CID 113086005

IUPAC4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O/c1-11-15(16-10-14(20)6-7-17(16)22-11)8-9-21-18(23)12-2-4-13(19)5-3-12/h2-7,10,22H,8-9H2,1H3,(H,21,23)
InChIKeyLTDMJLXUVCIQMJ-UHFFFAOYSA-N
MW391.70 g/mol
LogP4.86
Rot. Bonds4

About 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide

4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide (PubChem CID 113086005) has the molecular formula C18H16BrClN2O and a molecular weight of 391.70 g/mol. Its IUPAC name is 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
PubChem CID113086005
Molecular FormulaC18H16BrClN2O
Molecular Weight391.70 g/mol
Exact Mass390.01
IUPAC Name4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O/c1-11-15(16-10-14(20)6-7-17(16)22-11)8-9-21-18(23)12-2-4-13(19)5-3-12/h2-7,10,22H,8-9H2,1H3,(H,21,23)
InChIKeyLTDMJLXUVCIQMJ-UHFFFAOYSA-N
XLogP4.86
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 113086011
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 113085985
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
CID 72842739
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 91833579
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113086017
(3R)-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 124852403
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]methanesulfonamide
CID 113086047
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide
CID 113086044
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide;hydrochloride
CID 155515939
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 113211952
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide (CID 113086005) is 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide is Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
The InChIKey is LTDMJLXUVCIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O/c1-11-15(16-10-14(20)6-7-17(16)22-11)8-9-21-18(23)12-2-4-13(19)5-3-12/h2-7,10,22H,8-9H2,1H3,(H,21,23).
What are the key properties of 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide?
4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide has a molecular weight of 391.70 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 113086005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).