1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone

C28H38N2O5 — CID 6670864

IUPAC1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO
InChIInChI=1S/C28H38N2O5/c1-3-34-28-22(13-11-17-31)23(24-19-30(20(2)32)25-14-8-7-12-21(24)25)18-26(35-28)27(33)29-15-9-5-4-6-10-16-29/h7-8,12,14,18-19,22-23,28,31H,3-6,9-11,13,15-17H2,1-2H3/t22-,23-,28+/m1/s1
InChIKeyDLFWBDYNCIRWHC-MRJKTFCFSA-N
MW482.62 g/mol
LogP4.84
Rot. Bonds7

About 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone

1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (PubChem CID 6670864) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
PubChem CID6670864
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO
InChIInChI=1S/C28H38N2O5/c1-3-34-28-22(13-11-17-31)23(24-19-30(20(2)32)25-14-8-7-12-21(24)25)18-26(35-28)27(33)29-15-9-5-4-6-10-16-29/h7-8,12,14,18-19,22-23,28,31H,3-6,9-11,13,15-17H2,1-2H3/t22-,23-,28+/m1/s1
InChIKeyDLFWBDYNCIRWHC-MRJKTFCFSA-N
XLogP4.84
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (CID 6670864) is 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone is CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO.
What is the InChIKey of 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
The InChIKey is DLFWBDYNCIRWHC-MRJKTFCFSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-3-34-28-22(13-11-17-31)23(24-19-30(20(2)32)25-14-8-7-12-21(24)25)18-26(35-28)27(33)29-15-9-5-4-6-10-16-29/h7-8,12,14,18-19,22-23,28,31H,3-6,9-11,13,15-17H2,1-2H3/t22-,23-,28+/m1/s1.
What are the key properties of 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone has a molecular weight of 482.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,3R,4R)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone is sourced from PubChem (CID 6670864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).