3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C27H25N5O2S — CID 67361822

IUPAC3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C(C)C)c4ccccc34)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C27H25N5O2S/c1-17(2)31-16-23(21-7-5-6-8-24(21)31)25-13-22-26-19(15-29-30(26)4)14-28-27(22)32(25)35(33,34)20-11-9-18(3)10-12-20/h5-17H,1-4H3
InChIKeyUSSQOLMWKSCLGM-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.67
Rot. Bonds4

About 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 67361822) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID67361822
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C(C)C)c4ccccc34)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C27H25N5O2S/c1-17(2)31-16-23(21-7-5-6-8-24(21)31)25-13-22-26-19(15-29-30(26)4)14-28-27(22)32(25)35(33,34)20-11-9-18(3)10-12-20/h5-17H,1-4H3
InChIKeyUSSQOLMWKSCLGM-UHFFFAOYSA-N
XLogP5.67
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 67361822) is 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1ccc(S(=O)(=O)n2c(-c3cn(C(C)C)c4ccccc34)cc3c4c(cnc32)cnn4C)cc1.
What is the InChIKey of 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is USSQOLMWKSCLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-17(2)31-16-23(21-7-5-6-8-24(21)31)25-13-22-26-19(15-29-30(26)4)14-28-27(22)32(25)35(33,34)20-11-9-18(3)10-12-20/h5-17H,1-4H3.
What are the key properties of 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 483.60 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-propan-2-ylindol-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 67361822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).