4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine

C45H46F2N4O4S — CID 123151814

IUPAC4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
SMILESCOc1cc(F)cc2c1c(CC(C(CN(C)C)c1cn(Cc3ccccc3)c3c(F)ccc(OCc4ccccc4)c13)N(C)C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C45H46F2N4O4S/c1-48(2)28-36(37-29-50(26-31-15-9-6-10-16-31)45-38(47)21-22-41(44(37)45)55-30-32-17-11-7-12-18-32)39(49(3)4)23-33-27-51(56(52,53)35-19-13-8-14-20-35)40-24-34(46)25-42(54-5)43(33)40/h6-22,24-25,27,29,36,39H,23,26,28,30H2,1-5H3
InChIKeyHXBOISOQIIMCLD-UHFFFAOYSA-N
MW776.95 g/mol
LogP8.57
Rot. Bonds15

About 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine

4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine (PubChem CID 123151814) has the molecular formula C45H46F2N4O4S and a molecular weight of 776.95 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
PubChem CID123151814
Molecular FormulaC45H46F2N4O4S
Molecular Weight776.95 g/mol
Exact Mass776.32
IUPAC Name4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
SMILESCOc1cc(F)cc2c1c(CC(C(CN(C)C)c1cn(Cc3ccccc3)c3c(F)ccc(OCc4ccccc4)c13)N(C)C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C45H46F2N4O4S/c1-48(2)28-36(37-29-50(26-31-15-9-6-10-16-31)45-38(47)21-22-41(44(37)45)55-30-32-17-11-7-12-18-32)39(49(3)4)23-33-27-51(56(52,53)35-19-13-8-14-20-35)40-24-34(46)25-42(54-5)43(33)40/h6-22,24-25,27,29,36,39H,23,26,28,30H2,1-5H3
InChIKeyHXBOISOQIIMCLD-UHFFFAOYSA-N
XLogP8.57
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl){3-[(1-methanesulfonyl-1H-indol-4-yl)oxy]propyl}amine
CID 11377209
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-benzylethanamine
CID 44389529
N,N-dimethyl-1-(2-naphthalen-1-ylsulfonyl-7-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-6-yl)methanamine
CID 137646045
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 164616201
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N,N-dimethylethanamine
CID 9967991
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine
CID 10157824
1-(Benzenesulfonyl)-4-(2-piperidin-1-ylethoxy)indole
CID 10178089
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CID 22019393
1-(4-Fluorophenyl)sulfonyl-6-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 137633855
N-(4-fluorobenzyl)-2-[2-({1-[(4-methylphenyl)sulfonyl]-1H-indol-4-yl}oxy)ethoxy]-1-ethanamine
CID 5093561
3-(1-methyl-4-(naphthalen-2-yloxy)-1H-indol-3-yl)-N-(2,4,5-trifluorophenylsulfonyl)acrylamide
CID 44129707

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?
The IUPAC name of 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine (CID 123151814) is 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine is COc1cc(F)cc2c1c(CC(C(CN(C)C)c1cn(Cc3ccccc3)c3c(F)ccc(OCc4ccccc4)c13)N(C)C)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?
The InChIKey is HXBOISOQIIMCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N4O4S/c1-48(2)28-36(37-29-50(26-31-15-9-6-10-16-31)45-38(47)21-22-41(44(37)45)55-30-32-17-11-7-12-18-32)39(49(3)4)23-33-27-51(56(52,53)35-19-13-8-14-20-35)40-24-34(46)25-42(54-5)43(33)40/h6-22,24-25,27,29,36,39H,23,26,28,30H2,1-5H3.
What are the key properties of 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine?
4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine has a molecular weight of 776.95 g/mol, XLogP of 8.57, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine is sourced from PubChem (CID 123151814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).