[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate

C30H40N2O3 — CID 57275638

About [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate

[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate (PubChem CID 57275638) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate.

Molecular Properties

• Compound Name: [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate
• PubChem CID: 57275638
• Molecular Formula: C30H40N2O3
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.30
• IUPAC Name: [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate
• SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COC(=O)Cc3c[nH]c4ccccc34)CC[C@@H]12
• InChI: InChI=1S/C30H40N2O3/c1-29-14-12-24-22(9-11-26-30(24,2)15-13-27(33)32(26)3)23(29)10-8-20(29)18-35-28(34)16-19-17-31-25-7-5-4-6-21(19)25/h4-7,17,20,22-24,26,31H,8-16,18H2,1-3H3/t20?,22-,23-,24+,26?,29+,30+/m0/s1
• InChIKey: QRKIKEGHVUQBGF-ZLFVOHBKSA-N
• XLogP: 5.73
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate?

The IUPAC name of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate (CID 57275638) is [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate.

What is the SMILES notation for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate?

The canonical SMILES for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COC(=O)Cc3c[nH]c4ccccc34)CC[C@@H]12.

What is the InChIKey of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate?

The InChIKey is QRKIKEGHVUQBGF-ZLFVOHBKSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-29-14-12-24-22(9-11-26-30(24,2)15-13-27(33)32(26)3)23(29)10-8-20(29)18-35-28(34)16-19-17-31-25-7-5-4-6-21(19)25/h4-7,17,20,22-24,26,31H,8-16,18H2,1-3H3/t20?,22-,23-,24+,26?,29+,30+/m0/s1.

What are the key properties of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate?

[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate has a molecular weight of 476.66 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 57275638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).