(4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C20H28N2O3 — CID 164695383

IUPAC(4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1ccc2[nH]c(CN3CCC4(CC3)OCC[C@H](O)[C@@H]4O)c(C)c2c1
InChIInChI=1S/C20H28N2O3/c1-13-3-4-16-15(11-13)14(2)17(21-16)12-22-8-6-20(7-9-22)19(24)18(23)5-10-25-20/h3-4,11,18-19,21,23-24H,5-10,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyCNFPAMHBAFIGLF-OALUTQOASA-N
MW344.46 g/mol
LogP2.26
Rot. Bonds2

About (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 164695383) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID164695383
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1ccc2[nH]c(CN3CCC4(CC3)OCC[C@H](O)[C@@H]4O)c(C)c2c1
InChIInChI=1S/C20H28N2O3/c1-13-3-4-16-15(11-13)14(2)17(21-16)12-22-8-6-20(7-9-22)19(24)18(23)5-10-25-20/h3-4,11,18-19,21,23-24H,5-10,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyCNFPAMHBAFIGLF-OALUTQOASA-N
XLogP2.26
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137335134
[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811775
(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164691850
(5S,6S)-9-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-6-ol
CID 155984645
1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-fluorophenyl)piperidin-4-ol
CID 46967079
2-[(2S)-1-cyclopentyl-4-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperazin-2-yl]ethanol
CID 29088934
methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
CID 164690954
2-ethyl-3,5-dimethyl-1H-indole
CID 1209049
(3R,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 45244684
(3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95895331
5-ethyl-3-methyl-2-(piperazin-1-ylmethyl)-1H-indole
CID 84636727
1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyphenyl)piperidin-4-ol
CID 16673537

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 164695383) is (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is Cc1ccc2[nH]c(CN3CCC4(CC3)OCC[C@H](O)[C@@H]4O)c(C)c2c1.
What is the InChIKey of (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is CNFPAMHBAFIGLF-OALUTQOASA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13-3-4-16-15(11-13)14(2)17(21-16)12-22-8-6-20(7-9-22)19(24)18(23)5-10-25-20/h3-4,11,18-19,21,23-24H,5-10,12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 344.46 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 164695383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).