3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

C23H23ClN4O — CID 31015986

IUPAC3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESCc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(O)c1
InChIInChI=1S/C23H23ClN4O/c1-14-19(23(24)27(2)26-14)13-28-11-10-18-17-8-3-4-9-20(17)25-21(18)22(28)15-6-5-7-16(29)12-15/h3-9,12,22,25,29H,10-11,13H2,1-2H3/t22-/m1/s1
InChIKeyOKZIWXPBJYCNCC-JOCHJYFZSA-N
MW406.92 g/mol
LogP4.72
Rot. Bonds3

About 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (PubChem CID 31015986) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.

Molecular Properties

Compound Name3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
PubChem CID31015986
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESCc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(O)c1
InChIInChI=1S/C23H23ClN4O/c1-14-19(23(24)27(2)26-14)13-28-11-10-18-17-8-3-4-9-20(17)25-21(18)22(28)15-6-5-7-16(29)12-15/h3-9,12,22,25,29H,10-11,13H2,1-2H3/t22-/m1/s1
InChIKeyOKZIWXPBJYCNCC-JOCHJYFZSA-N
XLogP4.72
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
CID 95197675
3-[(1S)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 25278325
1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45252014
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45227369
1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207454
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
CID 59597152
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The IUPAC name of 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (CID 31015986) is 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.
What is the SMILES notation for 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The canonical SMILES for 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(O)c1.
What is the InChIKey of 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The InChIKey is OKZIWXPBJYCNCC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-14-19(23(24)27(2)26-14)13-28-11-10-18-17-8-3-4-9-20(17)25-21(18)22(28)15-6-5-7-16(29)12-15/h3-9,12,22,25,29H,10-11,13H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol has a molecular weight of 406.92 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is sourced from PubChem (CID 31015986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).