2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone

C19H31N3O2 — CID 60611198

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
SMILESO=C(N1CCCC1)N1CCC(C(=O)N2CCC3CCCCC32)CC1
InChIInChI=1S/C19H31N3O2/c23-18(22-14-9-15-5-1-2-6-17(15)22)16-7-12-21(13-8-16)19(24)20-10-3-4-11-20/h15-17H,1-14H2
InChIKeyDYRAXWDTULXHLX-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.71
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone (PubChem CID 60611198) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
PubChem CID60611198
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
SMILESO=C(N1CCCC1)N1CCC(C(=O)N2CCC3CCCCC32)CC1
InChIInChI=1S/C19H31N3O2/c23-18(22-14-9-15-5-1-2-6-17(15)22)16-7-12-21(13-8-16)19(24)20-10-3-4-11-20/h15-17H,1-14H2
InChIKeyDYRAXWDTULXHLX-UHFFFAOYSA-N
XLogP2.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone (CID 60611198) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone is O=C(N1CCCC1)N1CCC(C(=O)N2CCC3CCCCC32)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The InChIKey is DYRAXWDTULXHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c23-18(22-14-9-15-5-1-2-6-17(15)22)16-7-12-21(13-8-16)19(24)20-10-3-4-11-20/h15-17H,1-14H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone has a molecular weight of 333.48 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 60611198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).