3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene

C34H25N5O2S — CID 101145362

IUPAC3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc4ncn(Cc5ccccc5)c4c4c3[nH]c3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C34H25N5O2S/c1-22-15-17-24(18-16-22)42(40,41)39-20-27(25-11-6-8-14-29(25)39)31-32-30(26-12-5-7-13-28(26)36-32)33-34(37-31)35-21-38(33)19-23-9-3-2-4-10-23/h2-18,20-21,36H,19H2,1H3
InChIKeyVIKNJXQXVZNBPT-UHFFFAOYSA-N
MW567.67 g/mol
LogP7.28
Rot. Bonds5

About 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene

3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene (PubChem CID 101145362) has the molecular formula C34H25N5O2S and a molecular weight of 567.67 g/mol. Its IUPAC name is 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene.

Molecular Properties

Compound Name3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene
PubChem CID101145362
Molecular FormulaC34H25N5O2S
Molecular Weight567.67 g/mol
Exact Mass567.17
IUPAC Name3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc4ncn(Cc5ccccc5)c4c4c3[nH]c3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C34H25N5O2S/c1-22-15-17-24(18-16-22)42(40,41)39-20-27(25-11-6-8-14-29(25)39)31-32-30(26-12-5-7-13-28(26)36-32)33-34(37-31)35-21-38(33)19-23-9-3-2-4-10-23/h2-18,20-21,36H,19H2,1H3
InChIKeyVIKNJXQXVZNBPT-UHFFFAOYSA-N
XLogP7.28
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene with MolForge

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Related Compounds

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole
CID 70700794
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
4-[1-(benzenesulfonyl)indol-3-yl]-5-ethyl-1H-imidazol-2-amine;hydrochloride
CID 155534152
CID 89277493
CID 89277493
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide
CID 138969292
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 139148652
3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole
CID 66987157
4-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155806653
4-N-cyclobutyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidine-2,4-diamine
CID 90189463

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene?
The IUPAC name of 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene (CID 101145362) is 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene.
What is the SMILES notation for 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene?
The canonical SMILES for 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene is Cc1ccc(S(=O)(=O)n2cc(-c3nc4ncn(Cc5ccccc5)c4c4c3[nH]c3ccccc34)c3ccccc32)cc1.
What is the InChIKey of 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene?
The InChIKey is VIKNJXQXVZNBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5O2S/c1-22-15-17-24(18-16-22)42(40,41)39-20-27(25-11-6-8-14-29(25)39)31-32-30(26-12-5-7-13-28(26)36-32)33-34(37-31)35-21-38(33)19-23-9-3-2-4-10-23/h2-18,20-21,36H,19H2,1H3.
What are the key properties of 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene?
3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene has a molecular weight of 567.67 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[1-(4-methylphenyl)sulfonylindol-3-yl]-3,5,7,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),4,7,11,13,15-heptaene is sourced from PubChem (CID 101145362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).