N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide

C29H27BrN2O — CID 22522043

IUPACN-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
SMILESCC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCc3ccccc3Br)cc2)C1
InChIInChI=1S/C29H27BrN2O/c1-20-11-16-27-24(17-20)18-28(21-7-3-2-4-8-21)32(27)25-14-12-22(13-15-25)29(33)31-19-23-9-5-6-10-26(23)30/h2-10,12-15,18,20H,11,16-17,19H2,1H3,(H,31,33)
InChIKeyWCKCWGOZSLCZSJ-UHFFFAOYSA-N
MW499.45 g/mol
LogP6.96
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide

N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide (PubChem CID 22522043) has the molecular formula C29H27BrN2O and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
PubChem CID22522043
Molecular FormulaC29H27BrN2O
Molecular Weight499.45 g/mol
Exact Mass498.13
IUPAC NameN-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
SMILESCC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCc3ccccc3Br)cc2)C1
InChIInChI=1S/C29H27BrN2O/c1-20-11-16-27-24(17-20)18-28(21-7-3-2-4-8-21)32(27)25-14-12-22(13-15-25)29(33)31-19-23-9-5-6-10-26(23)30/h2-10,12-15,18,20H,11,16-17,19H2,1H3,(H,31,33)
InChIKeyWCKCWGOZSLCZSJ-UHFFFAOYSA-N
XLogP6.96
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(5-methyl-2-pyridin-3-yl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 25097528
N-[(4-methylphenyl)methyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20886155
4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-(2-phenylpropyl)benzamide
CID 20908852
N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522080
4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 20908838
4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 46272473
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20908865
4-(2,5-dimethyl-4,5,6,7-tetrahydroindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 20908874
(4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
CID 46272451
N-[3-(dipropylamino)propyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22521989
N-[(2-bromophenyl)methyl]-3,4-dimethylbenzamide
CID 60739135
N-[(2-bromophenyl)methyl]-3-methylbenzamide
CID 60739134

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide (CID 22522043) is N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide is CC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCc3ccccc3Br)cc2)C1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?
The InChIKey is WCKCWGOZSLCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O/c1-20-11-16-27-24(17-20)18-28(21-7-3-2-4-8-21)32(27)25-14-12-22(13-15-25)29(33)31-19-23-9-5-6-10-26(23)30/h2-10,12-15,18,20H,11,16-17,19H2,1H3,(H,31,33).
What are the key properties of N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide?
N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide has a molecular weight of 499.45 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide is sourced from PubChem (CID 22522043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).