1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone

C18H27NO4 — CID 902127

IUPAC1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCCOC(CC[C@H]1[C@@H](CO)c2ccccc2N1C(C)=O)OCC
InChIInChI=1S/C18H27NO4/c1-4-22-18(23-5-2)11-10-17-15(12-20)14-8-6-7-9-16(14)19(17)13(3)21/h6-9,15,17-18,20H,4-5,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyKCJQXHNSGBDBRB-RDJZCZTQSA-N
MW321.42 g/mol
LogP2.68
Rot. Bonds8

About 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone

1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 902127) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID902127
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCCOC(CC[C@H]1[C@@H](CO)c2ccccc2N1C(C)=O)OCC
InChIInChI=1S/C18H27NO4/c1-4-22-18(23-5-2)11-10-17-15(12-20)14-8-6-7-9-16(14)19(17)13(3)21/h6-9,15,17-18,20H,4-5,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyKCJQXHNSGBDBRB-RDJZCZTQSA-N
XLogP2.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone (CID 902127) is 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone is CCOC(CC[C@H]1[C@@H](CO)c2ccccc2N1C(C)=O)OCC.
What is the InChIKey of 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is KCJQXHNSGBDBRB-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-22-18(23-5-2)11-10-17-15(12-20)14-8-6-7-9-16(14)19(17)13(3)21/h6-9,15,17-18,20H,4-5,10-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone?
1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 321.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 902127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).