(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone

C21H30N2O4 — CID 156607511

IUPAC(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone
SMILESCOC1CCC2(OC)CCN(C(=O)c3ccccc3N3CCOCC3)C2C1
InChIInChI=1S/C21H30N2O4/c1-25-16-7-8-21(26-2)9-10-23(19(21)15-16)20(24)17-5-3-4-6-18(17)22-11-13-27-14-12-22/h3-6,16,19H,7-15H2,1-2H3
InChIKeyUYWWRIUCNNPGGV-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.32
Rot. Bonds4

About (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone

(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone (PubChem CID 156607511) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone
PubChem CID156607511
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone
SMILESCOC1CCC2(OC)CCN(C(=O)c3ccccc3N3CCOCC3)C2C1
InChIInChI=1S/C21H30N2O4/c1-25-16-7-8-21(26-2)9-10-23(19(21)15-16)20(24)17-5-3-4-6-18(17)22-11-13-27-14-12-22/h3-6,16,19H,7-15H2,1-2H3
InChIKeyUYWWRIUCNNPGGV-UHFFFAOYSA-N
XLogP2.32
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone?
The IUPAC name of (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone (CID 156607511) is (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone?
The canonical SMILES for (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone is COC1CCC2(OC)CCN(C(=O)c3ccccc3N3CCOCC3)C2C1.
What is the InChIKey of (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone?
The InChIKey is UYWWRIUCNNPGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-25-16-7-8-21(26-2)9-10-23(19(21)15-16)20(24)17-5-3-4-6-18(17)22-11-13-27-14-12-22/h3-6,16,19H,7-15H2,1-2H3.
What are the key properties of (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone?
(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone has a molecular weight of 374.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)-(2-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 156607511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).