2-(chloromethyl)oxirane;11-(5-methoxy-1H-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

C56H51ClN10O8S2 — CID 158550529

About 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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

2-(chloromethyl)oxirane;11-(5-methoxy-1H-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 158550529) has the molecular formula C56H51ClN10O8S2 and a molecular weight of 1091.67 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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.

Molecular Properties

• Compound Name: 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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: 158550529
• Molecular Formula: C56H51ClN10O8S2
• Molecular Weight: 1091.67 g/mol
• Exact Mass: 1090.30
• IUPAC Name: 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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
• SMILES: COc1ccc2[nH]cc(-c3cc4c5c(cnc4n3S(=O)(=O)c3ccc(C)cc3)cnn5C)c2c1.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1.ClCC1CO1
• InChI: InChI=1S/C28H25N5O4S.C25H21N5O3S.C3H5ClO/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;1-15-4-7-18(8-5-15)34(31,32)30-23(21-14-26-22-9-6-17(33-3)10-19(21)22)11-20-24-16(12-27-25(20)30)13-28-29(24)2;4-1-3-2-5-3/h4-13,15,20H,14,16H2,1-3H3;4-14,26H,1-3H3;3H,1-2H2
• InChIKey: HPQUURCGNFQJAE-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 203.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.67
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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?

The IUPAC name of 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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 (CID 158550529) is 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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.

What is the SMILES notation for 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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?

The canonical SMILES for 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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 is COc1ccc2[nH]cc(-c3cc4c5c(cnc4n3S(=O)(=O)c3ccc(C)cc3)cnn5C)c2c1.COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC1CO1.ClCC1CO1.

What is the InChIKey of 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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?

The InChIKey is HPQUURCGNFQJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S.C25H21N5O3S.C3H5ClO/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;1-15-4-7-18(8-5-15)34(31,32)30-23(21-14-26-22-9-6-17(33-3)10-19(21)22)11-20-24-16(12-27-25(20)30)13-28-29(24)2;4-1-3-2-5-3/h4-13,15,20H,14,16H2,1-3H3;4-14,26H,1-3H3;3H,1-2H2.

What are the key properties of 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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?

2-(chloromethyl)oxirane;11-(5-methoxy-1H-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 1091.67 g/mol, XLogP of 9.75, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)oxirane;11-(5-methoxy-1H-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 is sourced from PubChem (CID 158550529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).