2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane

C57H82N10O8 — CID 158429809

About 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane

2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane (PubChem CID 158429809) has the molecular formula C57H82N10O8 and a molecular weight of 1035.34 g/mol. Its IUPAC name is 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane.

Molecular Properties

• Compound Name: 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane
• PubChem CID: 158429809
• Molecular Formula: C57H82N10O8
• Molecular Weight: 1035.34 g/mol
• Exact Mass: 1034.63
• IUPAC Name: 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane
• SMILES: C.C=CCN1C[C@H](C(=O)N(CCCN(C)CC(=O)O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCN(C)CC(=O)OCC)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/C29H41N5O4.C27H37N5O4.CH4/c1-5-12-33-18-21(15-23-22-10-8-11-24-27(22)20(17-31-24)16-25(23)33)28(36)34(29(37)30-6-2)14-9-13-32(4)19-26(35)38-7-3;1-4-10-31-16-19(13-21-20-8-6-9-22-25(20)18(15-29-22)14-23(21)31)26(35)32(27(36)28-5-2)12-7-11-30(3)17-24(33)34;/h5,8,10-11,17,21,23,25,31H,1,6-7,9,12-16,18-19H2,2-4H3,(H,30,37);4,6,8-9,15,19,21,23,29H,1,5,7,10-14,16-17H2,2-3H3,(H,28,36)(H,33,34);1H4/t21-,23-,25-;19-,21-,23-;/m11./s1
• InChIKey: HBNAPGPKGVEJOK-WQZGYHJCSA-N
• XLogP: 6.41
• TPSA: 206.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.34
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane?

The IUPAC name of 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane (CID 158429809) is 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane.

What is the SMILES notation for 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane?

The canonical SMILES for 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane is C.C=CCN1C[C@H](C(=O)N(CCCN(C)CC(=O)O)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.C=CCN1C[C@H](C(=O)N(CCCN(C)CC(=O)OCC)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane?

The InChIKey is HBNAPGPKGVEJOK-WQZGYHJCSA-N. The full InChI is InChI=1S/C29H41N5O4.C27H37N5O4.CH4/c1-5-12-33-18-21(15-23-22-10-8-11-24-27(22)20(17-31-24)16-25(23)33)28(36)34(29(37)30-6-2)14-9-13-32(4)19-26(35)38-7-3;1-4-10-31-16-19(13-21-20-8-6-9-22-25(20)18(15-29-22)14-23(21)31)26(35)32(27(36)28-5-2)12-7-11-30(3)17-24(33)34;/h5,8,10-11,17,21,23,25,31H,1,6-7,9,12-16,18-19H2,2-4H3,(H,30,37);4,6,8-9,15,19,21,23,29H,1,5,7,10-14,16-17H2,2-3H3,(H,28,36)(H,33,34);1H4/t21-,23-,25-;19-,21-,23-;/m11./s1.

What are the key properties of 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane?

2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane has a molecular weight of 1035.34 g/mol, XLogP of 6.41, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid;ethyl 2-[3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetate;methane is sourced from PubChem (CID 158429809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).