1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol

C30H32N6O4S — CID 58382082

IUPAC1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CN(C)C
InChIInChI=1S/C30H32N6O4S/c1-19-6-9-23(10-7-19)41(38,39)36-28(13-25-29-20(14-31-30(25)36)15-32-34(29)4)26-18-35(17-21(37)16-33(2)3)27-11-8-22(40-5)12-24(26)27/h6-15,18,21,37H,16-17H2,1-5H3
InChIKeyOIAJCOQZQRGSTM-UHFFFAOYSA-N
MW572.69 g/mol
LogP4.02
Rot. Bonds8

About 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol

1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol (PubChem CID 58382082) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol
PubChem CID58382082
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CN(C)C
InChIInChI=1S/C30H32N6O4S/c1-19-6-9-23(10-7-19)41(38,39)36-28(13-25-29-20(14-31-30(25)36)15-32-34(29)4)26-18-35(17-21(37)16-33(2)3)27-11-8-22(40-5)12-24(26)27/h6-15,18,21,37H,16-17H2,1-5H3
InChIKeyOIAJCOQZQRGSTM-UHFFFAOYSA-N
XLogP4.02
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol (CID 58382082) is 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol?
The InChIKey is OIAJCOQZQRGSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-19-6-9-23(10-7-19)41(38,39)36-28(13-25-29-20(14-31-30(25)36)15-32-34(29)4)26-18-35(17-21(37)16-33(2)3)27-11-8-22(40-5)12-24(26)27/h6-15,18,21,37H,16-17H2,1-5H3.
What are the key properties of 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol?
1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol has a molecular weight of 572.69 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[5-methoxy-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-1-yl]propan-2-ol is sourced from PubChem (CID 58382082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).