(2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one

C16H16N2O3 — CID 171347904

IUPAC(2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
SMILESO=C(c1nccc2c1[nH]c1ccccc12)[C@@H](O)CCCO
InChIInChI=1S/C16H16N2O3/c19-9-3-6-13(20)16(21)15-14-11(7-8-17-15)10-4-1-2-5-12(10)18-14/h1-2,4-5,7-8,13,18-20H,3,6,9H2/t13-/m0/s1
InChIKeyINQKZXWNRMHEDN-ZDUSSCGKSA-N
MW284.31 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one

(2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one (PubChem CID 171347904) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
PubChem CID171347904
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one
SMILESO=C(c1nccc2c1[nH]c1ccccc12)[C@@H](O)CCCO
InChIInChI=1S/C16H16N2O3/c19-9-3-6-13(20)16(21)15-14-11(7-8-17-15)10-4-1-2-5-12(10)18-14/h1-2,4-5,7-8,13,18-20H,3,6,9H2/t13-/m0/s1
InChIKeyINQKZXWNRMHEDN-ZDUSSCGKSA-N
XLogP2.03
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
The IUPAC name of (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one (CID 171347904) is (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one.
What is the SMILES notation for (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
The canonical SMILES for (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one is O=C(c1nccc2c1[nH]c1ccccc12)[C@@H](O)CCCO.
What is the InChIKey of (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
The InChIKey is INQKZXWNRMHEDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-9-3-6-13(20)16(21)15-14-11(7-8-17-15)10-4-1-2-5-12(10)18-14/h1-2,4-5,7-8,13,18-20H,3,6,9H2/t13-/m0/s1.
What are the key properties of (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one?
(2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one has a molecular weight of 284.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-dihydroxy-1-(9H-pyrido[3,4-b]indol-1-yl)pentan-1-one is sourced from PubChem (CID 171347904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).