(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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)

C167H219N19O10S7 — CID 158485209

About (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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)

(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 158485209) has the molecular formula C167H219N19O10S7 and a molecular weight of 2877.18 g/mol. Its IUPAC name is (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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: (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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: 158485209
• Molecular Formula: C167H219N19O10S7
• Molecular Weight: 2877.18 g/mol
• Exact Mass: 2874.53
• IUPAC Name: (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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(CCCN(C)CC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.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/C28H39N5O3.3C21H28N2OS.4C19H24N2OS/c1-5-11-32-18-21(14-23-22-9-7-10-24-26(22)20(16-30-24)15-25(23)32)27(35)33(28(36)29-6-2)13-8-12-31(4)17-19(3)34;3*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;4*1-12(22)10-23-11-13-6-16-15-4-3-5-17-19(15)14(8-20-17)7-18(16)21(2)9-13/h5,7,9-10,16,21,23,25,30H,1,6,8,11-15,17-18H2,2-4H3,(H,29,36);3*4-6,10,15,18,20,22H,3,7-9,11-13H2,1-2H3;4*3-5,8,13,16,18,20H,6-7,9-11H2,1-2H3/t21-,23-,25-;3*15-,18-,20-;4*13-,16-,18-/m11111111/s1
• InChIKey: HHZYVWFWOHXOLQ-GDRYSPOESA-N
• XLogP: 29.64
• TPSA: 341.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2877.18
LogP ≤ 5	29.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 158485209) is (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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(CCCN(C)CC(C)=O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.CC(=O)CSC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.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 (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 HHZYVWFWOHXOLQ-GDRYSPOESA-N. The full InChI is InChI=1S/C28H39N5O3.3C21H28N2OS.4C19H24N2OS/c1-5-11-32-18-21(14-23-22-9-7-10-24-26(22)20(16-30-24)15-25(23)32)27(35)33(28(36)29-6-2)13-8-12-31(4)17-19(3)34;3*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;4*1-12(22)10-23-11-13-6-16-15-4-3-5-17-19(15)14(8-20-17)7-18(16)21(2)9-13/h5,7,9-10,16,21,23,25,30H,1,6,8,11-15,17-18H2,2-4H3,(H,29,36);3*4-6,10,15,18,20,22H,3,7-9,11-13H2,1-2H3;4*3-5,8,13,16,18,20H,6-7,9-11H2,1-2H3/t21-,23-,25-;3*15-,18-,20-;4*13-,16-,18-/m11111111/s1.

What are the key properties of (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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)?

(6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 2877.18 g/mol, XLogP of 29.64, 44 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R,10aR)-N-(ethylcarbamoyl)-N-[3-[methyl(2-oxopropyl)amino]propyl]-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-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(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 158485209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).