tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)

C159H208N20O13S7 — CID 159766497

About tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)

tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one) (PubChem CID 159766497) has the molecular formula C159H208N20O13S7 and a molecular weight of 2832.01 g/mol. Its IUPAC name is tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one).

Molecular Properties

• Compound Name: tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)
• PubChem CID: 159766497
• Molecular Formula: C159H208N20O13S7
• Molecular Weight: 2832.01 g/mol
• Exact Mass: 2829.43
• IUPAC Name: tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)
• SMILES: C=CCN1C[C@H](C(=O)N(CSCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CSCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CSCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/3C25H32N4O3S.4C21H28N2OS/c3*1-4-9-28-13-18(24(31)29(25(32)26-5-2)15-33-14-16(3)30)10-20-19-7-6-8-21-23(19)17(12-27-21)11-22(20)28;4*1-3-7-23-11-15(13-25-12-14(2)24)8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23/h3*4,6-8,12,18,20,22,27H,1,5,9-11,13-15H2,2-3H3,(H,26,32);4*4-6,10,15,18,20,22H,3,7-9,11-13H2,1-2H3/t3*18-,20-,22-;4*15-,18-,20-/m1111111/s1
• InChIKey: NFOLPJGMTLJHCE-CZINUBBXSA-N
• XLogP: 27.49
• TPSA: 400.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2832.01
LogP ≤ 5	27.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)?

The IUPAC name of tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one) (CID 159766497) is tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one).

What is the SMILES notation for tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)?

The canonical SMILES for tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one) is C=CCN1C[C@H](C(=O)N(CSCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CSCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CSCC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](CSCC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)?

The InChIKey is NFOLPJGMTLJHCE-CZINUBBXSA-N. The full InChI is InChI=1S/3C25H32N4O3S.4C21H28N2OS/c3*1-4-9-28-13-18(24(31)29(25(32)26-5-2)15-33-14-16(3)30)10-20-19-7-6-8-21-23(19)17(12-27-21)11-22(20)28;4*1-3-7-23-11-15(13-25-12-14(2)24)8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)23/h3*4,6-8,12,18,20,22,27H,1,5,9-11,13-15H2,2-3H3,(H,26,32);4*4-6,10,15,18,20,22H,3,7-9,11-13H2,1-2H3/t3*18-,20-,22-;4*15-,18-,20-/m1111111/s1.

What are the key properties of tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)?

tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one) has a molecular weight of 2832.01 g/mol, XLogP of 27.49, 48 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(2-oxopropylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);tetrakis(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one) is sourced from PubChem (CID 159766497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).