tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate

C113H126N10O11S6 — CID 161004122

About tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate

tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate (PubChem CID 161004122) has the molecular formula C113H126N10O11S6 and a molecular weight of 1992.71 g/mol. Its IUPAC name is tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate
• PubChem CID: 161004122
• Molecular Formula: C113H126N10O11S6
• Molecular Weight: 1992.71 g/mol
• Exact Mass: 1990.79
• IUPAC Name: tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(CC1CCCCC1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(Cc1ccco1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(Cc1cccs1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(c1ccccc1)C2=S.COC(=O)Cn1c2c(c3ccccc31)CCN(CCc1ccccc1)C2=S
• InChI: InChI=1S/C24H32N2O2S.C23H24N2O2S.C22H24N2O3S.C22H24N2O2S2.C22H22N2O2S/c1-24(2,3)28-21(27)16-26-20-12-8-7-11-18(20)19-13-14-25(23(29)22(19)26)15-17-9-5-4-6-10-17;1-23(2,3)27-20(26)15-25-19-12-8-7-11-17(19)18-13-14-24(22(28)21(18)25)16-9-5-4-6-10-16;1-22(2,3)27-19(25)14-24-18-9-5-4-8-16(18)17-10-11-23(21(28)20(17)24)13-15-7-6-12-26-15;1-22(2,3)26-19(25)14-24-18-9-5-4-8-16(18)17-10-11-23(21(27)20(17)24)13-15-7-6-12-28-15;1-26-20(25)15-24-19-10-6-5-9-17(19)18-12-14-23(22(27)21(18)24)13-11-16-7-3-2-4-8-16/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3;4-12H,13-15H2,1-3H3;2*4-9,12H,10-11,13-14H2,1-3H3;2-10H,11-15H2,1H3
• InChIKey: TWGXPIMFAMXCPE-UHFFFAOYSA-N
• XLogP: 22.50
• TPSA: 185.49 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.71
LogP ≤ 5	22.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate?

The IUPAC name of tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate (CID 161004122) is tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate is CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(CC1CCCCC1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(Cc1ccco1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(Cc1cccs1)C2=S.CC(C)(C)OC(=O)Cn1c2c(c3ccccc31)CCN(c1ccccc1)C2=S.COC(=O)Cn1c2c(c3ccccc31)CCN(CCc1ccccc1)C2=S.

What is the InChIKey of tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate?

The InChIKey is TWGXPIMFAMXCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S.C23H24N2O2S.C22H24N2O3S.C22H24N2O2S2.C22H22N2O2S/c1-24(2,3)28-21(27)16-26-20-12-8-7-11-18(20)19-13-14-25(23(29)22(19)26)15-17-9-5-4-6-10-17;1-23(2,3)27-20(26)15-25-19-12-8-7-11-17(19)18-13-14-24(22(28)21(18)25)16-9-5-4-6-10-16;1-22(2,3)27-19(25)14-24-18-9-5-4-8-16(18)17-10-11-23(21(28)20(17)24)13-15-7-6-12-26-15;1-22(2,3)26-19(25)14-24-18-9-5-4-8-16(18)17-10-11-23(21(27)20(17)24)13-15-7-6-12-28-15;1-26-20(25)15-24-19-10-6-5-9-17(19)18-12-14-23(22(27)21(18)24)13-11-16-7-3-2-4-8-16/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3;4-12H,13-15H2,1-3H3;2*4-9,12H,10-11,13-14H2,1-3H3;2-10H,11-15H2,1H3.

What are the key properties of tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate?

tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate has a molecular weight of 1992.71 g/mol, XLogP of 22.50, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;tert-butyl 2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetate;tert-butyl 2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate;methyl 2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetate is sourced from PubChem (CID 161004122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).