2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate

C22H26N2O3 — CID 23243272

IUPAC2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@](C)(Cc2nccc3c2[nH]c2ccccc23)O1
InChIInChI=1S/C22H26N2O3/c1-14(25)26-21(2,3)19-9-11-22(4,27-19)13-18-20-16(10-12-23-18)15-7-5-6-8-17(15)24-20/h5-8,10,12,19,24H,9,11,13H2,1-4H3/t19-,22+/m0/s1
InChIKeyKYUFZTIJLJVLBY-SIKLNZKXSA-N
MW366.46 g/mol
LogP4.54
Rot. Bonds4

About 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate

2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate (PubChem CID 23243272) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
PubChem CID23243272
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC[C@](C)(Cc2nccc3c2[nH]c2ccccc23)O1
InChIInChI=1S/C22H26N2O3/c1-14(25)26-21(2,3)19-9-11-22(4,27-19)13-18-20-16(10-12-23-18)15-7-5-6-8-17(15)24-20/h5-8,10,12,19,24H,9,11,13H2,1-4H3/t19-,22+/m0/s1
InChIKeyKYUFZTIJLJVLBY-SIKLNZKXSA-N
XLogP4.54
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-ylmethyl)-9H-pyrido[3,4-b]indole
CID 10914249
1-propyl-9H-pyrido[3,4-b]indole
CID 15381905
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-9H-pyrido[3,4-b]indole
CID 175324734
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 163185799
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol
CID 101164488
methyl 2,3-diacetyloxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
CID 135060684
benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole
CID 174738101
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617
9H-pyrido[3,4-b]indol-1-yl carbamate
CID 91488177
1-(4-methoxyphenyl)-2-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CID 5358763

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate (CID 23243272) is 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CC[C@](C)(Cc2nccc3c2[nH]c2ccccc23)O1.
What is the InChIKey of 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate?
The InChIKey is KYUFZTIJLJVLBY-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14(25)26-21(2,3)19-9-11-22(4,27-19)13-18-20-16(10-12-23-18)15-7-5-6-8-17(15)24-20/h5-8,10,12,19,24H,9,11,13H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate?
2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate has a molecular weight of 366.46 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate is sourced from PubChem (CID 23243272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).