1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole

C20H21BrN4O4S — CID 10480841

IUPAC1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H21BrN4O4S/c1-22-8-10-23(11-9-22)13-15-14-24(19-7-6-16(25(26)27)12-17(15)19)30(28,29)20-5-3-2-4-18(20)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyPLLVYYHPNFOESC-UHFFFAOYSA-N
MW493.38 g/mol
LogP3.30
Rot. Bonds5

About 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole

1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole (PubChem CID 10480841) has the molecular formula C20H21BrN4O4S and a molecular weight of 493.38 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole
PubChem CID10480841
Molecular FormulaC20H21BrN4O4S
Molecular Weight493.38 g/mol
Exact Mass492.05
IUPAC Name1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H21BrN4O4S/c1-22-8-10-23(11-9-22)13-15-14-24(19-7-6-16(25(26)27)12-17(15)19)30(28,29)20-5-3-2-4-18(20)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyPLLVYYHPNFOESC-UHFFFAOYSA-N
XLogP3.30
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852734
1-(2-bromophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965679
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 66852737
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
4-[(1-methyl-5-nitroindol-3-yl)methyl]morpholine
CID 68612224
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10387856
1-(4-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852288
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
CID 155387476
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
1-(2-bromophenyl)sulfonyl-2-[(4-methylpiperazin-1-yl)methyl]indole
CID 11305426

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole (CID 10480841) is 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole is CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole?
The InChIKey is PLLVYYHPNFOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4S/c1-22-8-10-23(11-9-22)13-15-14-24(19-7-6-16(25(26)27)12-17(15)19)30(28,29)20-5-3-2-4-18(20)21/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole?
1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole has a molecular weight of 493.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole is sourced from PubChem (CID 10480841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).