2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide

C22H31N3O4 — CID 110164809

IUPAC2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide
SMILESCc1cc2cc(OCC(=O)N(C)[C@@H]3CC[C@@H](N4CCOCC4)[C@@H]3O)ccc2n1C
InChIInChI=1S/C22H31N3O4/c1-15-12-16-13-17(4-5-18(16)23(15)2)29-14-21(26)24(3)19-6-7-20(22(19)27)25-8-10-28-11-9-25/h4-5,12-13,19-20,22,27H,6-11,14H2,1-3H3/t19-,20-,22-/m1/s1
InChIKeyOZWSBINPCUNVAD-KCZVDYSFSA-N
MW401.51 g/mol
LogP1.55
Rot. Bonds5

About 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide

2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide (PubChem CID 110164809) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide
PubChem CID110164809
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide
SMILESCc1cc2cc(OCC(=O)N(C)[C@@H]3CC[C@@H](N4CCOCC4)[C@@H]3O)ccc2n1C
InChIInChI=1S/C22H31N3O4/c1-15-12-16-13-17(4-5-18(16)23(15)2)29-14-21(26)24(3)19-6-7-20(22(19)27)25-8-10-28-11-9-25/h4-5,12-13,19-20,22,27H,6-11,14H2,1-3H3/t19-,20-,22-/m1/s1
InChIKeyOZWSBINPCUNVAD-KCZVDYSFSA-N
XLogP1.55
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide?
The IUPAC name of 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide (CID 110164809) is 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide?
The canonical SMILES for 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide is Cc1cc2cc(OCC(=O)N(C)[C@@H]3CC[C@@H](N4CCOCC4)[C@@H]3O)ccc2n1C.
What is the InChIKey of 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide?
The InChIKey is OZWSBINPCUNVAD-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15-12-16-13-17(4-5-18(16)23(15)2)29-14-21(26)24(3)19-6-7-20(22(19)27)25-8-10-28-11-9-25/h4-5,12-13,19-20,22,27H,6-11,14H2,1-3H3/t19-,20-,22-/m1/s1.
What are the key properties of 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide?
2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide has a molecular weight of 401.51 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindol-5-yl)oxy-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylacetamide is sourced from PubChem (CID 110164809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).