2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C23H29N3O7 — CID 145453287

About 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 145453287) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 145453287
• Molecular Formula: C23H29N3O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.20
• IUPAC Name: 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: C=CCN1C[C@H](CC(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C19H23N3O.C4H6O6/c1-2-6-22-11-12(8-18(20)23)7-15-14-4-3-5-16-19(14)13(10-21-16)9-17(15)22;5-1(3(7)8)2(6)4(9)10/h2-5,10,12,15,17,21H,1,6-9,11H2,(H2,20,23);1-2,5-6H,(H,7,8)(H,9,10)/t12-,15+,17+;1-,2-/m01/s1
• InChIKey: ZCFULDWTZAQGEQ-XYHQKWKVSA-N
• XLogP: 0.44
• TPSA: 177.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 145453287) is 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is C=CCN1C[C@H](CC(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is ZCFULDWTZAQGEQ-XYHQKWKVSA-N. The full InChI is InChI=1S/C19H23N3O.C4H6O6/c1-2-6-22-11-12(8-18(20)23)7-15-14-4-3-5-16-19(14)13(10-21-16)9-17(15)22;5-1(3(7)8)2(6)4(9)10/h2-5,10,12,15,17,21H,1,6-9,11H2,(H2,20,23);1-2,5-6H,(H,7,8)(H,9,10)/t12-,15+,17+;1-,2-/m01/s1.

What are the key properties of 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 459.50 g/mol, XLogP of 0.44, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 145453287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).