[3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol

C41H37N3O3S — CID 139603380

IUPAC[3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol
SMILESCc1ccc(S(=O)(=O)n2c(C(O)c3ccnc4ccccc34)c(CCN(Cc3ccccc3)Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C41H37N3O3S/c1-30-20-22-33(23-21-30)48(46,47)44-39-19-11-9-17-35(39)36(40(44)41(45)37-24-26-42-38-18-10-8-16-34(37)38)25-27-43(28-31-12-4-2-5-13-31)29-32-14-6-3-7-15-32/h2-24,26,41,45H,25,27-29H2,1H3
InChIKeyZXNSIPOTCICPJF-UHFFFAOYSA-N
MW651.83 g/mol
LogP8.06
Rot. Bonds11

About [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol

[3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol (PubChem CID 139603380) has the molecular formula C41H37N3O3S and a molecular weight of 651.83 g/mol. Its IUPAC name is [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

Compound Name[3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol
PubChem CID139603380
Molecular FormulaC41H37N3O3S
Molecular Weight651.83 g/mol
Exact Mass651.26
IUPAC Name[3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol
SMILESCc1ccc(S(=O)(=O)n2c(C(O)c3ccnc4ccccc34)c(CCN(Cc3ccccc3)Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C41H37N3O3S/c1-30-20-22-33(23-21-30)48(46,47)44-39-19-11-9-17-35(39)36(40(44)41(45)37-24-26-42-38-18-10-8-16-34(37)38)25-27-43(28-31-12-4-2-5-13-31)29-32-14-6-3-7-15-32/h2-24,26,41,45H,25,27-29H2,1H3
InChIKeyZXNSIPOTCICPJF-UHFFFAOYSA-N
XLogP8.06
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
[1-(benzenesulfonyl)-3-(2-pyridin-2-ylethyl)indol-2-yl]-pyridin-4-ylmethanol
CID 139603379
[1-(benzenesulfonyl)-3-(2-pyridin-2-ylethyl)indol-2-yl]-pyridin-3-ylmethanol
CID 139603375
3-(difluoromethylsulfanyl)-1-(4-methylphenyl)sulfonyl-2-phenylindole
CID 175597794
N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
CID 101493083
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
2-quinolin-4-ylpropanoic acid
CID 127018626
1-(4-methylphenyl)sulfonyl-2-phenylmethoxyindole
CID 146169896
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol?
The IUPAC name of [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol (CID 139603380) is [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol.
What is the SMILES notation for [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol?
The canonical SMILES for [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol is Cc1ccc(S(=O)(=O)n2c(C(O)c3ccnc4ccccc34)c(CCN(Cc3ccccc3)Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol?
The InChIKey is ZXNSIPOTCICPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O3S/c1-30-20-22-33(23-21-30)48(46,47)44-39-19-11-9-17-35(39)36(40(44)41(45)37-24-26-42-38-18-10-8-16-34(37)38)25-27-43(28-31-12-4-2-5-13-31)29-32-14-6-3-7-15-32/h2-24,26,41,45H,25,27-29H2,1H3.
What are the key properties of [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol?
[3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol has a molecular weight of 651.83 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dibenzylamino)ethyl]-1-(4-methylphenyl)sulfonylindol-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 139603380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).