2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid

C96H92N10O11S6 — CID 157216449

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

2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid (PubChem CID 157216449) has the molecular formula C96H92N10O11S6 and a molecular weight of 1754.25 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
• PubChem CID: 157216449
• Molecular Formula: C96H92N10O11S6
• Molecular Weight: 1754.25 g/mol
• Exact Mass: 1752.53
• IUPAC Name: 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
• SMILES: O=C(O)Cn1c2c(c3ccccc31)CCN(CC1CCCCC1)C2=S.O=C(O)Cn1c2c(c3ccccc31)CCN(CCc1ccccc1)C2=S.O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccco1)C2=S.O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1cccs1)C2=S.O=C(O)Cn1c2c(c3ccccc31)CCN(c1ccccc1)C2=S
• InChI: InChI=1S/C21H20N2O2S.C20H24N2O2S.C19H16N2O2S.C18H16N2O3S.C18H16N2O2S2/c24-19(25)14-23-18-9-5-4-8-16(18)17-11-13-22(21(26)20(17)23)12-10-15-6-2-1-3-7-15;23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14;22-17(23)12-21-16-9-5-4-8-14(16)15-10-11-20(19(24)18(15)21)13-6-2-1-3-7-13;21-16(22)11-20-15-6-2-1-5-13(15)14-7-8-19(18(24)17(14)20)10-12-4-3-9-23-12;21-16(22)11-20-15-6-2-1-5-13(15)14-7-8-19(18(23)17(14)20)10-12-4-3-9-24-12/h1-9H,10-14H2,(H,24,25);4-5,8-9,14H,1-3,6-7,10-13H2,(H,23,24);1-9H,10-12H2,(H,22,23);2*1-6,9H,7-8,10-11H2,(H,21,22)
• InChIKey: ASLYIRNVGCOHPS-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 240.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.25
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid (CID 157216449) is 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid.

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

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

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

The InChIKey is ASLYIRNVGCOHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S.C20H24N2O2S.C19H16N2O2S.C18H16N2O3S.C18H16N2O2S2/c24-19(25)14-23-18-9-5-4-8-16(18)17-11-13-22(21(26)20(17)23)12-10-15-6-2-1-3-7-15;23-18(24)13-22-17-9-5-4-8-15(17)16-10-11-21(20(25)19(16)22)12-14-6-2-1-3-7-14;22-17(23)12-21-16-9-5-4-8-14(16)15-10-11-20(19(24)18(15)21)13-6-2-1-3-7-13;21-16(22)11-20-15-6-2-1-5-13(15)14-7-8-19(18(24)17(14)20)10-12-4-3-9-23-12;21-16(22)11-20-15-6-2-1-5-13(15)14-7-8-19(18(23)17(14)20)10-12-4-3-9-24-12/h1-9H,10-14H2,(H,24,25);4-5,8-9,14H,1-3,6-7,10-13H2,(H,23,24);1-9H,10-12H2,(H,22,23);2*1-6,9H,7-8,10-11H2,(H,21,22).

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

2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid has a molecular weight of 1754.25 g/mol, XLogP of 17.38, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclohexylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(furan-2-ylmethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-[2-(2-phenylethyl)-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid;2-(2-phenyl-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid;2-[1-sulfanylidene-2-(thiophen-2-ylmethyl)-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid is sourced from PubChem (CID 157216449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).