(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one

C16H16N2O4 — CID 15286683

IUPAC(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
SMILESO=C(C[C@@H](O)[C@@H](O)CO)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H16N2O4/c19-8-14(22)12(20)7-13(21)16-15-10(5-6-17-16)9-3-1-2-4-11(9)18-15/h1-6,12,14,18-20,22H,7-8H2/t12-,14+/m1/s1
InChIKeyRSEGMZMZRFXVDC-OCCSQVGLSA-N
MW300.31 g/mol
LogP1.00
Rot. Bonds5

About (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one

(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one (PubChem CID 15286683) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one.

Molecular Properties

Compound Name(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
PubChem CID15286683
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
SMILESO=C(C[C@@H](O)[C@@H](O)CO)c1nccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H16N2O4/c19-8-14(22)12(20)7-13(21)16-15-10(5-6-17-16)9-3-1-2-4-11(9)18-15/h1-6,12,14,18-20,22H,7-8H2/t12-,14+/m1/s1
InChIKeyRSEGMZMZRFXVDC-OCCSQVGLSA-N
XLogP1.00
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one with MolForge

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Related Compounds

(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione
CID 171345741
(2S)-2-hydroxy-3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 163185799
[2-(4-fluorophenyl)phenyl]-(9H-pyrido[3,4-b]indol-1-yl)methanone
CID 15946501
(E)-3-(4-bromophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 175518638
bis(1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole);propan-2-one
CID 139046282
9H-pyrido[3,4-b]indol-1-yl carbamate
CID 91488177
N-(9H-pyrido[3,4-b]indol-1-yl)formamide
CID 174580946
9H-fluoren-2-yl(9H-pyrido[3,4-b]indol-1-yl)methanone
CID 102428595
(4-methoxyphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanol
CID 53321045
1-(1H-benzimidazol-2-yl)-9H-pyrido[3,4-b]indole
CID 132601824
(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 175518649
1-(4-methoxyphenyl)-2-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CID 5358763

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
The IUPAC name of (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one (CID 15286683) is (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one.
What is the SMILES notation for (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
The canonical SMILES for (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one is O=C(C[C@@H](O)[C@@H](O)CO)c1nccc2c1[nH]c1ccccc12.
What is the InChIKey of (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
The InChIKey is RSEGMZMZRFXVDC-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-8-14(22)12(20)7-13(21)16-15-10(5-6-17-16)9-3-1-2-4-11(9)18-15/h1-6,12,14,18-20,22H,7-8H2/t12-,14+/m1/s1.
What are the key properties of (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
(3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one has a molecular weight of 300.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4,5-trihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one is sourced from PubChem (CID 15286683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).