N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline

C29H25BrN2O2S — CID 5238463

IUPACN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline
SMILESCc1ccc(N(Cc2ccccc2)Cc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25BrN2O2S/c1-22-16-18-24(19-17-22)31(20-23-10-4-2-5-11-23)21-28-29(30)26-14-8-9-15-27(26)32(28)35(33,34)25-12-6-3-7-13-25/h2-19H,20-21H2,1H3
InChIKeyDBCNXWUQMFMFSQ-UHFFFAOYSA-N
MW545.50 g/mol
LogP7.16
Rot. Bonds7

About N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline

N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline (PubChem CID 5238463) has the molecular formula C29H25BrN2O2S and a molecular weight of 545.50 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline
PubChem CID5238463
Molecular FormulaC29H25BrN2O2S
Molecular Weight545.50 g/mol
Exact Mass544.08
IUPAC NameN-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline
SMILESCc1ccc(N(Cc2ccccc2)Cc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H25BrN2O2S/c1-22-16-18-24(19-17-22)31(20-23-10-4-2-5-11-23)21-28-29(30)26-14-8-9-15-27(26)32(28)35(33,34)25-12-6-3-7-13-25/h2-19H,20-21H2,1H3
InChIKeyDBCNXWUQMFMFSQ-UHFFFAOYSA-N
XLogP7.16
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 10136837
1-(4-Bromophenyl)sulfonyl-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)indole
CID 11190207
5HT6-ligand-1
CID 24965679
1-(2-Bromophenyl)sulfonyl-3-(1-ethylpyrrolidin-3-yl)indole
CID 56666594
1-[(4-bromophenyl)sulfonyl]-1H-indole
CID 2862716
5-Bromo-3-[(4-methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 9983033
1-(4-Bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10026658
5-Bromo-1-(4-fluorobenzenesulfonyl)-3-(4-methylpiperazin-1-ylmethyl)-1H-indole
CID 10027518
3-(1-Benzyl-pyrrolidin-3-yl)-1-(2-bromo-benzenesulfonyl)-1H-indole
CID 10141477
4-(3-(4-bromophenyl)-1H-indol-2-yl)benzenesulfonamide
CID 10365186
N-(6-Bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)4-methylbenzenesulfonamide
CID 11452858
1-(2-Bromobenzenesulfonyl)-3-(4-methylpiperazin-1-ylmethyl)-1H-indole
CID 11744377

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline?
The IUPAC name of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline (CID 5238463) is N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline.
What is the SMILES notation for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline?
The canonical SMILES for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline is Cc1ccc(N(Cc2ccccc2)Cc2c(Br)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline?
The InChIKey is DBCNXWUQMFMFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O2S/c1-22-16-18-24(19-17-22)31(20-23-10-4-2-5-11-23)21-28-29(30)26-14-8-9-15-27(26)32(28)35(33,34)25-12-6-3-7-13-25/h2-19H,20-21H2,1H3.
What are the key properties of N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline?
N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline has a molecular weight of 545.50 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)-3-bromoindol-2-yl]methyl]-N-benzyl-4-methylaniline is sourced from PubChem (CID 5238463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).