methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate

C25H29NO4 — CID 164909828

IUPACmethyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate
SMILESCOC(=O)C(C)C1C[C@@H]2Nc3ccccc3[C@]2(c2ccc(C)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C25H29NO4/c1-15-9-11-17(12-10-15)25-14-19(24(28)30-4)18(16(2)23(27)29-3)13-22(25)26-21-8-6-5-7-20(21)25/h5-12,16,18-19,22,26H,13-14H2,1-4H3/t16?,18?,19-,22+,25-/m1/s1
InChIKeyQMMWWBAFWHWRFP-FUUIGVSMSA-N
MW407.51 g/mol
LogP4.08
Rot. Bonds4

About methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate

methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate (PubChem CID 164909828) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate
PubChem CID164909828
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namemethyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate
SMILESCOC(=O)C(C)C1C[C@@H]2Nc3ccccc3[C@]2(c2ccc(C)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C25H29NO4/c1-15-9-11-17(12-10-15)25-14-19(24(28)30-4)18(16(2)23(27)29-3)13-22(25)26-21-8-6-5-7-20(21)25/h5-12,16,18-19,22,26H,13-14H2,1-4H3/t16?,18?,19-,22+,25-/m1/s1
InChIKeyQMMWWBAFWHWRFP-FUUIGVSMSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate?
The IUPAC name of methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate (CID 164909828) is methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate is COC(=O)C(C)C1C[C@@H]2Nc3ccccc3[C@]2(c2ccc(C)cc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate?
The InChIKey is QMMWWBAFWHWRFP-FUUIGVSMSA-N. The full InChI is InChI=1S/C25H29NO4/c1-15-9-11-17(12-10-15)25-14-19(24(28)30-4)18(16(2)23(27)29-3)13-22(25)26-21-8-6-5-7-20(21)25/h5-12,16,18-19,22,26H,13-14H2,1-4H3/t16?,18?,19-,22+,25-/m1/s1.
What are the key properties of methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate?
methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,9aS)-2-(1-methoxy-1-oxopropan-2-yl)-4a-(4-methylphenyl)-1,2,3,4,9,9a-hexahydrocarbazole-3-carboxylate is sourced from PubChem (CID 164909828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).