4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one

C18H26N2O4 — CID 118761680

IUPAC4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one
SMILESCCc1cc(C(=O)N2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)cc(=O)[nH]1
InChIInChI=1S/C18H26N2O4/c1-4-13-9-12(10-16(21)19-13)17(22)20-8-7-18(24-3)6-5-14(23-2)11-15(18)20/h9-10,14-15H,4-8,11H2,1-3H3,(H,19,21)/t14-,15-,18+/m0/s1
InChIKeyWZYIDEZXZVRJNF-RLFYNMQTSA-N
MW334.42 g/mol
LogP1.74
Rot. Bonds4

About 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one

4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one (PubChem CID 118761680) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one
PubChem CID118761680
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one
SMILESCCc1cc(C(=O)N2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)cc(=O)[nH]1
InChIInChI=1S/C18H26N2O4/c1-4-13-9-12(10-16(21)19-13)17(22)20-8-7-18(24-3)6-5-14(23-2)11-15(18)20/h9-10,14-15H,4-8,11H2,1-3H3,(H,19,21)/t14-,15-,18+/m0/s1
InChIKeyWZYIDEZXZVRJNF-RLFYNMQTSA-N
XLogP1.74
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one?
The IUPAC name of 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one (CID 118761680) is 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one.
What is the SMILES notation for 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one?
The canonical SMILES for 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one is CCc1cc(C(=O)N2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)cc(=O)[nH]1.
What is the InChIKey of 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one?
The InChIKey is WZYIDEZXZVRJNF-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-13-9-12(10-16(21)19-13)17(22)20-8-7-18(24-3)6-5-14(23-2)11-15(18)20/h9-10,14-15H,4-8,11H2,1-3H3,(H,19,21)/t14-,15-,18+/m0/s1.
What are the key properties of 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one?
4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-ethyl-1H-pyridin-2-one is sourced from PubChem (CID 118761680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).