11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C28H25N5O4S — CID 58381994

IUPAC11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1
InChIInChI=1S/C28H25N5O4S/c1-17-4-7-21(8-5-17)38(34,35)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-20-16-37-20)25-9-6-19(36-3)10-22(24)25/h4-13,15,20H,14,16H2,1-3H3
InChIKeyRTIJTDDMYOHDJW-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.50
Rot. Bonds6

About 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58381994) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58381994
Molecular FormulaC28H25N5O4S
Molecular Weight527.61 g/mol
Exact Mass527.16
IUPAC Name11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1
InChIInChI=1S/C28H25N5O4S/c1-17-4-7-21(8-5-17)38(34,35)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-20-16-37-20)25-9-6-19(36-3)10-22(24)25/h4-13,15,20H,14,16H2,1-3H3
InChIKeyRTIJTDDMYOHDJW-UHFFFAOYSA-N
XLogP4.50
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58381994) is 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1.
What is the InChIKey of 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is RTIJTDDMYOHDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-17-4-7-21(8-5-17)38(34,35)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-20-16-37-20)25-9-6-19(36-3)10-22(24)25/h4-13,15,20H,14,16H2,1-3H3.
What are the key properties of 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 527.61 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-methoxy-1-(oxiran-2-ylmethyl)indol-3-yl]-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58381994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).