1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol

C25H21N5O3S — CID 58381984

IUPAC1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(O)cc34)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C25H21N5O3S/c1-15-4-7-18(8-5-15)34(32,33)30-23(21-14-28(2)22-9-6-17(31)10-19(21)22)11-20-24-16(12-26-25(20)30)13-27-29(24)3/h4-14,31H,1-3H3
InChIKeyLXGATNVOGRZKDP-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.33
Rot. Bonds3

About 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol

1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol (PubChem CID 58381984) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol.

Molecular Properties

Compound Name1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol
PubChem CID58381984
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(O)cc34)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C25H21N5O3S/c1-15-4-7-18(8-5-15)34(32,33)30-23(21-14-28(2)22-9-6-17(31)10-19(21)22)11-20-24-16(12-26-25(20)30)13-27-29(24)3/h4-14,31H,1-3H3
InChIKeyLXGATNVOGRZKDP-UHFFFAOYSA-N
XLogP4.33
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol?
The IUPAC name of 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol (CID 58381984) is 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol.
What is the SMILES notation for 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol?
The canonical SMILES for 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccc(O)cc34)cc3c4c(cnc32)cnn4C)cc1.
What is the InChIKey of 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol?
The InChIKey is LXGATNVOGRZKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-15-4-7-18(8-5-15)34(32,33)30-23(21-14-28(2)22-9-6-17(31)10-19(21)22)11-20-24-16(12-26-25(20)30)13-27-29(24)3/h4-14,31H,1-3H3.
What are the key properties of 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol?
1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol has a molecular weight of 471.54 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-ol is sourced from PubChem (CID 58381984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).