3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole

C20H22BrNO3S — CID 10478154

IUPAC3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole
SMILESCC(C)c1[nH]c2ccccc2c1S(=O)(=O)c1ccc(OCCCBr)cc1
InChIInChI=1S/C20H22BrNO3S/c1-14(2)19-20(17-6-3-4-7-18(17)22-19)26(23,24)16-10-8-15(9-11-16)25-13-5-12-21/h3-4,6-11,14,22H,5,12-13H2,1-2H3
InChIKeyUPKIWJMBVQAVQY-UHFFFAOYSA-N
MW436.37 g/mol
LogP5.29
Rot. Bonds7

About 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole

3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole (PubChem CID 10478154) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole.

Molecular Properties

Compound Name3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole
PubChem CID10478154
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole
SMILESCC(C)c1[nH]c2ccccc2c1S(=O)(=O)c1ccc(OCCCBr)cc1
InChIInChI=1S/C20H22BrNO3S/c1-14(2)19-20(17-6-3-4-7-18(17)22-19)26(23,24)16-10-8-15(9-11-16)25-13-5-12-21/h3-4,6-11,14,22H,5,12-13H2,1-2H3
InChIKeyUPKIWJMBVQAVQY-UHFFFAOYSA-N
XLogP5.29
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[4-[(3-propan-2-yl-1H-indol-2-yl)sulfonyl]phenoxy]propan-1-amine
CID 19417811
1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
CID 160924668
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
2-methyl-N-[3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]propan-2-amine
CID 10049017
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
1-(2-methyl-1H-indol-3-yl)-2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]propan-1-one
CID 86847467
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
4-methoxy-N'-[3-(4-methoxyphenyl)sulfonyl-1H-indol-2-yl]benzenesulfonohydrazide
CID 155676859
2,3-di(propan-2-yl)-1H-indole
CID 15398122
N-[hydroxy-[3-(3-naphthalen-2-yloxypropyl)-1H-indol-2-yl]methyl]methanesulfonamide
CID 155322271
3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 142696829

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole?
The IUPAC name of 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole (CID 10478154) is 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole.
What is the SMILES notation for 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole?
The canonical SMILES for 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole is CC(C)c1[nH]c2ccccc2c1S(=O)(=O)c1ccc(OCCCBr)cc1.
What is the InChIKey of 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole?
The InChIKey is UPKIWJMBVQAVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-14(2)19-20(17-6-3-4-7-18(17)22-19)26(23,24)16-10-8-15(9-11-16)25-13-5-12-21/h3-4,6-11,14,22H,5,12-13H2,1-2H3.
What are the key properties of 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole?
3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole has a molecular weight of 436.37 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromopropoxy)phenyl]sulfonyl-2-propan-2-yl-1H-indole is sourced from PubChem (CID 10478154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).