2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

C16H29N3O2 — CID 66056815

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H29N3O2/c1-18(2)9-12-8-13(20)10-19(12)16(21)15-7-11-5-3-4-6-14(11)17-15/h11-15,17,20H,3-10H2,1-2H3
InChIKeyDABGVYJVVNWXFU-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.43
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 66056815) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID66056815
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1CC(O)CN1C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C16H29N3O2/c1-18(2)9-12-8-13(20)10-19(12)16(21)15-7-11-5-3-4-6-14(11)17-15/h11-15,17,20H,3-10H2,1-2H3
InChIKeyDABGVYJVVNWXFU-UHFFFAOYSA-N
XLogP0.43
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone (CID 66056815) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is CN(C)CC1CC(O)CN1C(=O)C1CC2CCCCC2N1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is DABGVYJVVNWXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-18(2)9-12-8-13(20)10-19(12)16(21)15-7-11-5-3-4-6-14(11)17-15/h11-15,17,20H,3-10H2,1-2H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 295.43 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 66056815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).