3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

C18H24N2O4 — CID 118778143

IUPAC3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc3c([nH]c1=O)CCC3)CC2
InChIInChI=1S/C18H24N2O4/c1-24-18-6-5-12(21)10-15(18)20(8-7-18)17(23)13-9-11-3-2-4-14(11)19-16(13)22/h9,12,15,21H,2-8,10H2,1H3,(H,19,22)/t12-,15+,18-/m1/s1
InChIKeyVVWFPMPAJFSKMO-HNJNHCNJSA-N
MW332.40 g/mol
LogP1.01
Rot. Bonds2

About 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (PubChem CID 118778143) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
PubChem CID118778143
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc3c([nH]c1=O)CCC3)CC2
InChIInChI=1S/C18H24N2O4/c1-24-18-6-5-12(21)10-15(18)20(8-7-18)17(23)13-9-11-3-2-4-14(11)19-16(13)22/h9,12,15,21H,2-8,10H2,1H3,(H,19,22)/t12-,15+,18-/m1/s1
InChIKeyVVWFPMPAJFSKMO-HNJNHCNJSA-N
XLogP1.01
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (CID 118778143) is 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc3c([nH]c1=O)CCC3)CC2.
What is the InChIKey of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The InChIKey is VVWFPMPAJFSKMO-HNJNHCNJSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-24-18-6-5-12(21)10-15(18)20(8-7-18)17(23)13-9-11-3-2-4-14(11)19-16(13)22/h9,12,15,21H,2-8,10H2,1H3,(H,19,22)/t12-,15+,18-/m1/s1.
What are the key properties of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one has a molecular weight of 332.40 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 118778143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).