5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione

C15H13ClN4O3 — CID 29146845

IUPAC5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O3/c16-6-1-2-9-8(5-6)7-3-4-17-12(11(7)18-9)10-13(21)19-15(23)20-14(10)22/h1-2,5,12,17-18H,3-4H2,(H3,19,20,21,22,23)/t12-/m0/s1
InChIKeyIEIZHXLAKLAQFM-LBPRGKRZSA-N
MW332.75 g/mol
LogP1.14
Rot. Bonds1

About 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 29146845) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID29146845
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Name5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O3/c16-6-1-2-9-8(5-6)7-3-4-17-12(11(7)18-9)10-13(21)19-15(23)20-14(10)22/h1-2,5,12,17-18H,3-4H2,(H3,19,20,21,22,23)/t12-/m0/s1
InChIKeyIEIZHXLAKLAQFM-LBPRGKRZSA-N
XLogP1.14
TPSA113.77 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 29098395
1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 29098464
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 29098390
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-methylpyrimidine-2,4-dione
CID 4968071
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
6-chloro-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677568
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 29146845) is 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is IEIZHXLAKLAQFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c16-6-1-2-9-8(5-6)7-3-4-17-12(11(7)18-9)10-13(21)19-15(23)20-14(10)22/h1-2,5,12,17-18H,3-4H2,(H3,19,20,21,22,23)/t12-/m0/s1.
What are the key properties of 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 332.75 g/mol, XLogP of 1.14, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 29146845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).